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PUBCHEM-ZINC00401328

 MMsINC code: MMs02675762
Type: Neutral
Formula: C10H10ClNO4
SMILES:   Clc1cc(ccc1)C(=O)NC(C(O)=O)CO
InChI:   InChI=1/C10H10ClNO4/c11-7-3-1-2-6(4-7)9(14)12-8(5-13)10(15)16/h1-4,8,13H,5H2,(H,12,14)(H,15,16)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.646 g/mol  logS: -2.0586  SlogP: 0.5153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0913257  Sterimol/B1: 2.63065  Sterimol/B2: 2.91037  Sterimol/B3: 4.21766
  Sterimol/B4: 5.90409  Sterimol/L: 12.8887 
 
 Surface and Volume Properties
  Accessible surface: 435.202  Positive charged surface: 218.344  Negative charged surface: 216.858  Volume: 206.5
  Hydrophobic surface: 267.18  Hydrophilic surface: 168.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02675763
PUBCHEM-ZINC00401328