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PUBCHEM-ZINC04577277

 MMsINC code: MMs03137100
Type: Neutral
Formula: C21H34O3
SMILES:   OC1C2CC(O)CCC2(C2C(C3CCC(C(=O)C)C3(CC2)C)C1)C
InChI:   InChI=1/C21H34O3/c1-12(22)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h13-19,23-24H,4-11H2,1-3H3/t13-,14+,15+,16+,17+,18+,19-,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.5 g/mol  logS: -4.54584  SlogP: 3.566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196254  Sterimol/B1: 2.15734  Sterimol/B2: 2.90793  Sterimol/B3: 5.18287
  Sterimol/B4: 7.59671  Sterimol/L: 13.7595 
 
 Surface and Volume Properties
  Accessible surface: 535.423  Positive charged surface: 380.366  Negative charged surface: 155.057  Volume: 341.625
  Hydrophobic surface: 386.073  Hydrophilic surface: 149.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.