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PUBCHEM-ZINC05229134

 MMsINC code: MMs03226004
Type: Neutral
Formula: C21H34O2
SMILES:   OC1C2C(C3CCC(C(=O)C)C3(C1)C)CCC1CCCCC12C
InChI:   InChI=1/C21H34O2/c1-13(22)16-9-10-17-15-8-7-14-6-4-5-11-20(14,2)19(15)18(23)12-21(16,17)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16-,17-,18+,19+,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.501 g/mol  logS: -6.20395  SlogP: 4.5952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20487  Sterimol/B1: 2.31109  Sterimol/B2: 2.83645  Sterimol/B3: 5.03897
  Sterimol/B4: 6.92268  Sterimol/L: 13.1327 
 
 Surface and Volume Properties
  Accessible surface: 519.156  Positive charged surface: 376.885  Negative charged surface: 142.271  Volume: 332.125
  Hydrophobic surface: 430.894  Hydrophilic surface: 88.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.