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ENAMINE-ZINC03888445

 MMsINC code: MMs01529466
Type: Tautomer
Formula: C10H10O2
SMILES:   O=C\C=C(\O)/c1ccc(cc1)C
InChI:   InChI=1/C10H10O2/c1-8-2-4-9(5-3-8)10(12)6-7-11/h2-7,12H,1H3/b10-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.188 g/mol  logS: -2.04481  SlogP: 2.09282  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0726634  Sterimol/B1: 2.81545  Sterimol/B2: 2.81672  Sterimol/B3: 3.80507
  Sterimol/B4: 4.07604  Sterimol/L: 11.1001 
 
 Surface and Volume Properties
  Accessible surface: 359.241  Positive charged surface: 205.838  Negative charged surface: 153.403  Volume: 165
  Hydrophobic surface: 252.996  Hydrophilic surface: 106.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs01529465
ENAMINE-ZINC03888445