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PUBCHEM-ZINC06459067

 MMsINC code: MMs03746737
Type: Tautomer
Formula: C13H10O3
SMILES:   O=C1C(C)C(=O)\C(=C\c2ccccc2)\C1=O
InChI:   InChI=1/C13H10O3/c1-8-11(14)10(13(16)12(8)15)7-9-5-3-2-4-6-9/h2-8H,1H3/b10-7+/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.22 g/mol  logS: -3.10043  SlogP: 1.427  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0990709  Sterimol/B1: 2.3173  Sterimol/B2: 2.44978  Sterimol/B3: 4.09892
  Sterimol/B4: 5.88129  Sterimol/L: 12.3759 
 
 Surface and Volume Properties
  Accessible surface: 409.663  Positive charged surface: 215.024  Negative charged surface: 194.639  Volume: 200.375
  Hydrophobic surface: 280.847  Hydrophilic surface: 128.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs03746736
PUBCHEM-ZINC06459067