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PUBCHEM-ZINC05344571

 MMsINC code: MMs03245282
Type: Neutral
Formula: C12H10ClNO4
SMILES:   Clc1cc2[nH]c(C(O)=O)c(c2cc1)CCC(O)=O
InChI:   InChI=1/C12H10ClNO4/c13-6-1-2-7-8(3-4-10(15)16)11(12(17)18)14-9(7)5-6/h1-2,5,14H,3-4H2,(H,15,16)(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.3568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.668 g/mol  logS: -2.44418  SlogP: 2.53667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583208  Sterimol/B1: 2.5192  Sterimol/B2: 2.69916  Sterimol/B3: 3.07045
  Sterimol/B4: 7.96671  Sterimol/L: 13.8849 
 
 Surface and Volume Properties
  Accessible surface: 451.711  Positive charged surface: 220.216  Negative charged surface: 226.211  Volume: 221.75
  Hydrophobic surface: 241.494  Hydrophilic surface: 210.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03245283
PUBCHEM-ZINC05344571