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ENAMINE-ZINC03888434

 MMsINC code: MMs01529451
Type: Tautomer
Formula: C13H14O4
SMILES:   O(C(=O)/C(/O)=C\C(=O)c1ccc(cc1C)C)C
InChI:   InChI=1/C13H14O4/c1-8-4-5-10(9(2)6-8)11(14)7-12(15)13(16)17-3/h4-7,15H,1-3H3/b12-7+

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Potential Energy
Epot(MMFF94)=80.3577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.251 g/mol  logS: -3.2257  SlogP: 2.10104  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0305699  Sterimol/B1: 2.95093  Sterimol/B2: 3.32596  Sterimol/B3: 4.50397
  Sterimol/B4: 4.65352  Sterimol/L: 14.1268 
 
 Surface and Volume Properties
  Accessible surface: 458.861  Positive charged surface: 290.634  Negative charged surface: 168.227  Volume: 226.375
  Hydrophobic surface: 363.907  Hydrophilic surface: 94.954
 
 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:


MMs01529449
ENAMINE-ZINC03888434