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ACROSORGANICS-ZINC00133166

 MMsINC code: MMs00004400
Type: Neutral
Formula: C11H12O4
SMILES:   O(C)c1ccc(cc1)C(=O)CCC(O)=O
InChI:   InChI=1/C11H12O4/c1-15-9-4-2-8(3-5-9)10(12)6-7-11(13)14/h2-5H,6-7H2,1H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.213 g/mol  logS: -1.49985  SlogP: 1.7427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146895  Sterimol/B1: 2.37449  Sterimol/B2: 2.37755  Sterimol/B3: 2.54411
  Sterimol/B4: 5.55256  Sterimol/L: 15.0779 
 
 Surface and Volume Properties
  Accessible surface: 426.047  Positive charged surface: 277.279  Negative charged surface: 148.768  Volume: 196.125
  Hydrophobic surface: 285.058  Hydrophilic surface: 140.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00004401
ACROSORGANICS-ZINC00133166