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NCID-ZINC01710898

 MMsINC code: MMs02338077
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)=59.0934 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: 0.0406503  Sterimol/B1: 2.37529  Sterimol/B2: 3.01835  Sterimol/B3: 4.87395
  Sterimol/B4: 4.88891  Sterimol/L: 15.4677 
 
 Surface and Volume Properties
  Accessible surface: 468.03  Positive charged surface: 249.853  Negative charged surface: 218.177  Volume: 227.75
  Hydrophobic surface: 324.132  Hydrophilic surface: 143.898
 
 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


MMs02338078
NCID-ZINC01710898