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PUBCHEM-ZINC03175937

 MMsINC code: MMs03005313
Type: Neutral
Formula: C13H14O4
SMILES:   O(CC)C(=O)/C(=C\c1ccccc1)/CC(O)=O
InChI:   InChI=1/C13H14O4/c1-2-17-13(16)11(9-12(14)15)8-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3,(H,14,15)/b11-8+

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Potential Energy
Epot(MMFF94)=49.6151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.251 g/mol  logS: -2.48699  SlogP: 2.1078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431857  Sterimol/B1: 2.6776  Sterimol/B2: 3.43897  Sterimol/B3: 4.3426
  Sterimol/B4: 4.98321  Sterimol/L: 14.7403 
 
 Surface and Volume Properties
  Accessible surface: 462.965  Positive charged surface: 281.896  Negative charged surface: 181.069  Volume: 225.25
  Hydrophobic surface: 328.793  Hydrophilic surface: 134.172
 
 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


MMs03005314
PUBCHEM-ZINC03175937