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KEYORGANICS-ZINC04023617

 MMsINC code: MMs02116379
Type: Tautomer
Formula: C14H14O3
SMILES:   OC=1CCCC(=O)C=1CC(=O)c1ccccc1
InChI:   InChI=1/C14H14O3/c15-12-7-4-8-13(16)11(12)9-14(17)10-5-2-1-3-6-10/h1-3,5-6,15H,4,7-9H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.263 g/mol  logS: -2.207  SlogP: 2.8245  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.104255  Sterimol/B1: 3.2035  Sterimol/B2: 3.54903  Sterimol/B3: 3.80662
  Sterimol/B4: 3.82406  Sterimol/L: 14.1019 
 
 Surface and Volume Properties
  Accessible surface: 445.489  Positive charged surface: 264.772  Negative charged surface: 180.717  Volume: 223.625
  Hydrophobic surface: 349.496  Hydrophilic surface: 95.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs02116378
KEYORGANICS-ZINC04023617