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NCID-ZINC05389716

 MMsINC code: MMs02457992
Type: Neutral
Formula: C32H45Cl2NO3
SMILES:   ClCCN(CCCl)c1ccc(cc1)CC(OC1CC2(CCC3C(CCC4(C3CCC4=O)C)C2(CC1)
C)C)=O
InChI:   InChI=1/C32H45Cl2NO3/c1-30-13-11-25-26-8-9-28(36)31(26,2)14-12-27(25)32(30,3)15-10-24(21-30)38-29(37)20-22-4-6-23(7-5-22)35(18-16-33)19-17-34/h4-7,24-27H,8-21H2,1-3H3/t24-,25-,26-,27-,30+,31+,32-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=198.507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 562.622 g/mol  logS: -8.95988  SlogP: 7.42677  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0683099  Sterimol/B1: 3.54974  Sterimol/B2: 4.24948  Sterimol/B3: 5.61639
  Sterimol/B4: 7.09471  Sterimol/L: 22.7414 
 
 Surface and Volume Properties
  Accessible surface: 844.827  Positive charged surface: 516.561  Negative charged surface: 328.266  Volume: 548.75
  Hydrophobic surface: 596.273  Hydrophilic surface: 248.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.