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CHEMDIV-ZINC00549315

 MMsINC code: MMs00855188
Type: Ionized
Formula: C10H10NO4-
SMILES:   Oc1cc(NC(=O)CCC(=O)[O-])ccc1
InChI:   InChI=1/C10H11NO4/c12-8-3-1-2-7(6-8)11-9(13)4-5-10(14)15/h1-3,6,12H,4-5H2,(H,11,13)(H,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.7081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.193 g/mol  logS: -1.24515  SlogP: -0.1392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107873  Sterimol/B1: 2.36917  Sterimol/B2: 2.37202  Sterimol/B3: 2.52108
  Sterimol/B4: 5.17514  Sterimol/L: 14.5791 
 
 Surface and Volume Properties
  Accessible surface: 410.829  Positive charged surface: 222.572  Negative charged surface: 188.257  Volume: 187.25
  Hydrophobic surface: 221.305  Hydrophilic surface: 189.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00855187
CHEMDIV-ZINC00549315