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PUBCHEM-ZINC02020464

 MMsINC code: MMs02855822
Type: Ionized
Formula: C10H9ClNO4-
SMILES:   Clc1ccc(cc1C(=O)[O-])CC([NH3+])C(=O)[O-]
InChI:   InChI=1/C10H10ClNO4/c11-7-2-1-5(3-6(7)9(13)14)4-8(12)10(15)16/h1-3,8H,4,12H2,(H,13,14)(H,15,16)/p-1/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.8399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.638 g/mol  logS: -2.30731  SlogP: -2.39363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135582  Sterimol/B1: 2.48047  Sterimol/B2: 3.32487  Sterimol/B3: 3.42513
  Sterimol/B4: 6.46547  Sterimol/L: 12.5757 
 
 Surface and Volume Properties
  Accessible surface: 411.086  Positive charged surface: 178.433  Negative charged surface: 232.654  Volume: 201.5
  Hydrophobic surface: 196.204  Hydrophilic surface: 214.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02855821
PUBCHEM-ZINC02020464