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NCID-ZINC00000229

 MMsINC code: MMs02212581
Type: Neutral
Formula: C21H32O3
SMILES:   OC1(CCC2C3C(C4(C(CC3)=C(C)C(=O)CC4)C)C(O)CC12C)C
InChI:   InChI=1/C21H32O3/c1-12-14-6-5-13-15-7-10-21(4,24)20(15,3)11-17(23)18(13)19(14,2)9-8-16(12)22/h13,15,17-18,23-24H,5-11H2,1-4H3/t13-,15-,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)=159.651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.484 g/mol  logS: -3.15012  SlogP: 3.6302  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.143367  Sterimol/B1: 2.42039  Sterimol/B2: 3.41843  Sterimol/B3: 4.01695
  Sterimol/B4: 6.27135  Sterimol/L: 14.2422 
 
 Surface and Volume Properties
  Accessible surface: 522.578  Positive charged surface: 374.366  Negative charged surface: 148.212  Volume: 332.875
  Hydrophobic surface: 385.408  Hydrophilic surface: 137.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.