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NCID-ZINC04806189

 MMsINC code: MMs02409099
Type: Neutral
Formula: C21H34O2
SMILES:   OC1CCC2C3C(CCC12C)C1(C(CC3)C(C)C(=O)C(C1)C)C
InChI:   InChI=1/C21H34O2/c1-12-11-21(4)15(13(2)19(12)23)6-5-14-16-7-8-18(22)20(16,3)10-9-17(14)21/h12-18,22H,5-11H2,1-4H3/t12-,13+,14+,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)=132.102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.501 g/mol  logS: -4.95015  SlogP: 4.4511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179546  Sterimol/B1: 2.19286  Sterimol/B2: 2.78834  Sterimol/B3: 5.07936
  Sterimol/B4: 6.91201  Sterimol/L: 13.4683 
 
 Surface and Volume Properties
  Accessible surface: 517.742  Positive charged surface: 384.635  Negative charged surface: 133.108  Volume: 337
  Hydrophobic surface: 389.578  Hydrophilic surface: 128.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.