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PUBCHEM-ZINC05764533

 MMsINC code: MMs03378059
Type: Neutral
Formula: C18H22O3
SMILES:   OC1CCC2C3C(C4=CC(=O)C(=O)C=C4CC3)CCC12C
InChI:   InChI=1/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.371 g/mol  logS: -4.32214  SlogP: 2.5882  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103487  Sterimol/B1: 1.969  Sterimol/B2: 3.53079  Sterimol/B3: 4.76361
  Sterimol/B4: 5.20532  Sterimol/L: 14.4852 
 
 Surface and Volume Properties
  Accessible surface: 483.974  Positive charged surface: 312.664  Negative charged surface: 171.31  Volume: 278
  Hydrophobic surface: 328.046  Hydrophilic surface: 155.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.