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NCID-ZINC04823508

MMsINC code: MMs02409956

Type: Neutral
Formula: C33H43Cl2NO4
SMILES:   ClCCN(CCCl)c1ccc(cc1)CC(OCC(=O)C1CCC2C3C(CCC12C)C1(C(=CC(=O)
CC1)CC3)C)=O
InChI:   InChI=1/C33H43Cl2NO4/c1-32-13-11-25(37)20-23(32)5-8-26-27-9-10-29(33(27,2)14-12-28(26)32)30(38)21-40-31(39)19-22-3-6-24(7-4-22)36(17-15-34)18-16-35/h3-4,6-7,20,26-29H,5,8-19,21H2,1-2H3/t26-,27+,28+,29-,32-,33-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=193.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 588.616 g/mol  logS: -9.70375  SlogP: 6.77347  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0621617  Sterimol/B1: 2.34905  Sterimol/B2: 2.68258  Sterimol/B3: 6.70005
  Sterimol/B4: 9.64742  Sterimol/L: 21.0986 
 
 Surface and Volume Properties
  Accessible surface: 891.772  Positive charged surface: 534.171  Negative charged surface: 357.601  Volume: 561.875
  Hydrophobic surface: 606.639  Hydrophilic surface: 285.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.