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FDA-ZINC03830536

 MMsINC code: MMs01726423
Type: Neutral
Formula: C21H27ClO3
SMILES:   ClC=1C2=CC(=O)CCC2(C2C(C3CCC(O)(C(=O)C)C3(CC2)C)C=1)C
InChI:   InChI=1/C21H27ClO3/c1-12(23)21(25)9-6-16-14-11-18(22)17-10-13(24)4-7-19(17,2)15(14)5-8-20(16,21)3/h10-11,14-16,25H,4-9H2,1-3H3/t14-,15+,16+,19-,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.897 g/mol  logS: -4.48209  SlogP: 4.2898  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.154474  Sterimol/B1: 1.969  Sterimol/B2: 3.1496  Sterimol/B3: 4.71102
  Sterimol/B4: 7.87733  Sterimol/L: 14.7861 
 
 Surface and Volume Properties
  Accessible surface: 530.655  Positive charged surface: 300.352  Negative charged surface: 230.303  Volume: 343.875
  Hydrophobic surface: 407.059  Hydrophilic surface: 123.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.