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NCID-ZINC04721206

 MMsINC code: MMs02396964
Type: Neutral
Formula: C20H30O3
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(CC3O)=CC(=O)CC1)C)C
InChI:   InChI=1/C20H30O3/c1-18-7-4-13(21)10-12(18)11-16(22)17-14(18)5-8-19(2)15(17)6-9-20(19,3)23/h10,14-17,22-23H,4-9,11H2,1-3H3/t14-,15-,16+,17+,18-,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.457 g/mol  logS: -3.13317  SlogP: 3.2401  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.165509  Sterimol/B1: 2.04578  Sterimol/B2: 3.36128  Sterimol/B3: 5.30934
  Sterimol/B4: 5.39647  Sterimol/L: 14.1476 
 
 Surface and Volume Properties
  Accessible surface: 502.826  Positive charged surface: 351.809  Negative charged surface: 151.018  Volume: 318.375
  Hydrophobic surface: 344.506  Hydrophilic surface: 158.32
 
 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.