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PUBCHEM-ZINC06032355

 MMsINC code: MMs03505071
Type: Neutral
Formula: C15H18O4
SMILES:   O1C2C(CC3C(C2)(C)C(=O)C=CC3(O)C)C(=C)C1=O
InChI:   InChI=1/C15H18O4/c1-8-9-6-11-14(2,7-10(9)19-13(8)17)12(16)4-5-15(11,3)18/h4-5,9-11,18H,1,6-7H2,2-3H3/t9-,10+,11-,14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.305 g/mol  logS: -2.10749  SlogP: 1.3904  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.176416  Sterimol/B1: 1.969  Sterimol/B2: 3.58872  Sterimol/B3: 4.73387
  Sterimol/B4: 5.28183  Sterimol/L: 12.4811 
 
 Surface and Volume Properties
  Accessible surface: 433.195  Positive charged surface: 246.263  Negative charged surface: 186.932  Volume: 245.625
  Hydrophobic surface: 217.324  Hydrophilic surface: 215.871
 
 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.