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ACROSORGANICS-ZINC00041778

 MMsINC code: MMs00002998
Type: Tautomer
Formula: C15H12O3
SMILES:   Oc1ccccc1/C(/O)=C\C(=O)c1ccccc1
InChI:   InChI=1/C15H12O3/c16-13-9-5-4-8-12(13)15(18)10-14(17)11-6-2-1-3-7-11/h1-10,16,18H/b15-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.258 g/mol  logS: -3.27564  SlogP: 3.174  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0983836  Sterimol/B1: 3.40012  Sterimol/B2: 3.52429  Sterimol/B3: 4.15109
  Sterimol/B4: 5.39107  Sterimol/L: 13.4414 
 
 Surface and Volume Properties
  Accessible surface: 456.869  Positive charged surface: 254.739  Negative charged surface: 202.13  Volume: 230.375
  Hydrophobic surface: 358.331  Hydrophilic surface: 98.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs00002995
ACROSORGANICS-ZINC00041778