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NCID-ZINC04824076

 MMsINC code: MMs02410161
Type: Neutral
Formula: C31H41Cl2NO3
SMILES:   ClCCN(CCCl)c1ccc(cc1)CC(OC1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC
3)C)=O
InChI:   InChI=1/C31H41Cl2NO3/c1-30-13-11-24(35)20-22(30)5-8-25-26-9-10-28(31(26,2)14-12-27(25)30)37-29(36)19-21-3-6-23(7-4-21)34(17-15-32)18-16-33/h3-4,6-7,20,25-28H,5,8-19H2,1-2H3/t25-,26-,27-,28-,30-,31-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 546.579 g/mol  logS: -8.36212  SlogP: 6.95677  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0392608  Sterimol/B1: 2.4427  Sterimol/B2: 4.98979  Sterimol/B3: 5.66072
  Sterimol/B4: 6.15761  Sterimol/L: 22.933 
 
 Surface and Volume Properties
  Accessible surface: 848.982  Positive charged surface: 513.746  Negative charged surface: 335.237  Volume: 528.125
  Hydrophobic surface: 601.514  Hydrophilic surface: 247.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.