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NCID-ZINC05339512

 MMsINC code: MMs02452499
Type: Neutral
Formula: C21H30O2
SMILES:   OC1CC2=CCC3C4CCC(C(=O)C)C4(CCC3C2(C=C1)C)C
InChI:   InChI=1/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,8,10,15-19,23H,5-7,9,11-12H2,1-3H3/t15-,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)=164.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.469 g/mol  logS: -5.27054  SlogP: 4.2913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267434  Sterimol/B1: 2.01177  Sterimol/B2: 3.40862  Sterimol/B3: 5.08695
  Sterimol/B4: 7.57299  Sterimol/L: 13.0245 
 
 Surface and Volume Properties
  Accessible surface: 506.41  Positive charged surface: 360.402  Negative charged surface: 146.008  Volume: 321.875
  Hydrophobic surface: 385.606  Hydrophilic surface: 120.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.