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NCID-ZINC01570449

 MMsINC code: MMs02230782
Type: Neutral
Formula: C14H14O4
SMILES:   OC1(C=C(C)C(=O)c2c1cccc2)CC(OC)=O
InChI:   InChI=1/C14H14O4/c1-9-7-14(17,8-12(15)18-2)11-6-4-3-5-10(11)13(9)16/h3-7,17H,8H2,1-2H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.262 g/mol  logS: -2.42251  SlogP: 1.8914  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0987125  Sterimol/B1: 2.05459  Sterimol/B2: 3.27575  Sterimol/B3: 3.33279
  Sterimol/B4: 8.08015  Sterimol/L: 13.4314 
 
 Surface and Volume Properties
  Accessible surface: 452.468  Positive charged surface: 290.946  Negative charged surface: 161.522  Volume: 232.5
  Hydrophobic surface: 356.575  Hydrophilic surface: 95.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.