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NCID-ZINC05048067

 MMsINC code: MMs02432478
Type: Neutral
Formula: C13H14O4
SMILES:   O(C(C(O)=O)(C)C)C(=O)\C=C/c1ccccc1
InChI:   InChI=1/C13H14O4/c1-13(2,12(15)16)17-11(14)9-8-10-6-4-3-5-7-10/h3-9H,1-2H3,(H,15,16)/b9-8-

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Potential Energy
Epot(MMFF94)=81.0699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.251 g/mol  logS: -2.92269  SlogP: 2.1062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115773  Sterimol/B1: 2.543  Sterimol/B2: 2.96659  Sterimol/B3: 4.39595
  Sterimol/B4: 5.8446  Sterimol/L: 13.4718 
 
 Surface and Volume Properties
  Accessible surface: 445.138  Positive charged surface: 256.519  Negative charged surface: 188.618  Volume: 223.125
  Hydrophobic surface: 316.847  Hydrophilic surface: 128.291
 
 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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Ions/Tautomers related molecules


MMs02432479
NCID-ZINC05048067