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PUBCHEM-ZINC02163730

 MMsINC code: MMs02878193
Type: Neutral
Formula: C11H12O4
SMILES:   Oc1ccc(cc1C(=O)CCC(O)=O)C
InChI:   InChI=1/C11H12O4/c1-7-2-3-9(12)8(6-7)10(13)4-5-11(14)15/h2-3,6,12H,4-5H2,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.8779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.213 g/mol  logS: -1.56144  SlogP: 1.74812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217246  Sterimol/B1: 2.09431  Sterimol/B2: 2.32701  Sterimol/B3: 2.49698
  Sterimol/B4: 7.12538  Sterimol/L: 13.3343 
 
 Surface and Volume Properties
  Accessible surface: 420.027  Positive charged surface: 258.288  Negative charged surface: 161.739  Volume: 194.25
  Hydrophobic surface: 252.521  Hydrophilic surface: 167.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02878194
PUBCHEM-ZINC02163730