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PUBCHEM-ZINC04789360

 MMsINC code: MMs03171589
Type: Neutral
Formula: C21H32O3
SMILES:   O=C1CC2CCC3C4CCC(C(=O)CO)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13,15-18,22H,3-12H2,1-2H3/t13-,15+,16-,17+,18-,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.484 g/mol  logS: -5.88824  SlogP: 3.7758  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.209466  Sterimol/B1: 1.969  Sterimol/B2: 3.41609  Sterimol/B3: 5.18653
  Sterimol/B4: 6.53216  Sterimol/L: 14.5647 
 
 Surface and Volume Properties
  Accessible surface: 524.732  Positive charged surface: 369.136  Negative charged surface: 155.596  Volume: 336
  Hydrophobic surface: 381.556  Hydrophilic surface: 143.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.