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CHEMSTAR-ZINC00235560

 MMsINC code: MMs01073891
Type: Neutral
Formula: C11H12ClNO3
SMILES:   Clc1cc(NC(=O)CCCC(O)=O)ccc1
InChI:   InChI=1/C11H12ClNO3/c12-8-3-1-4-9(7-8)13-10(14)5-2-6-11(15)16/h1,3-4,7H,2,5-6H2,(H,13,14)(H,15,16)

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Potential Energy
Epot(MMFF94)=28.2709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.674 g/mol  logS: -2.28271  SlogP: 2.5334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229583  Sterimol/B1: 2.54325  Sterimol/B2: 2.59782  Sterimol/B3: 3.12258
  Sterimol/B4: 5.25641  Sterimol/L: 16.2517 
 
 Surface and Volume Properties
  Accessible surface: 459.34  Positive charged surface: 249.485  Negative charged surface: 209.855  Volume: 215.5
  Hydrophobic surface: 319.897  Hydrophilic surface: 139.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs01073892
CHEMSTAR-ZINC00235560