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PUBCHEM-ZINC06067711

 MMsINC code: MMs03520658
Type: Neutral
Formula: C18H20O3
SMILES:   Oc1c2CC=C3C4CCC(=O)C4(CCC3c2ccc1O)C
InChI:   InChI=1/C18H20O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h2,4,6,11,14,19,21H,3,5,7-9H2,1H3/t11-,14+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.355 g/mol  logS: -2.72774  SlogP: 3.44307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857422  Sterimol/B1: 2.19669  Sterimol/B2: 3.9963  Sterimol/B3: 4.46986
  Sterimol/B4: 4.92195  Sterimol/L: 14.113 
 
 Surface and Volume Properties
  Accessible surface: 478.216  Positive charged surface: 321.291  Negative charged surface: 156.925  Volume: 273.25
  Hydrophobic surface: 323.616  Hydrophilic surface: 154.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.