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CHEMBRIDGE-ZINC05007690

 MMsINC code: MMs00825288
Type: Ionized
Formula: C13H14O4-2
SMILES:   O=C([O-])C(Cc1cc(ccc1)C)C(C(=O)[O-])C
InChI:   InChI=1/C13H16O4/c1-8-4-3-5-10(6-8)7-11(13(16)17)9(2)12(14)15/h3-6,9,11H,7H2,1-2H3,(H,14,15)(H,16,17)/p-2/t9-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.251 g/mol  logS: -2.24658  SlogP: -0.71041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10592  Sterimol/B1: 3.12348  Sterimol/B2: 3.19937  Sterimol/B3: 4.11944
  Sterimol/B4: 5.73841  Sterimol/L: 13.0349 
 
 Surface and Volume Properties
  Accessible surface: 448.415  Positive charged surface: 217.581  Negative charged surface: 230.834  Volume: 226
  Hydrophobic surface: 290.266  Hydrophilic surface: 158.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00825287
CHEMBRIDGE-ZINC05007690