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ASINEX-ZINC00198544

 MMsINC code: MMs00090768
Type: Ionized
Formula: C11H11ClNO3-
SMILES:   Clc1nc2CC(OCc2cc1C(=O)[O-])(C)C
InChI:   InChI=1/C11H12ClNO3/c1-11(2)4-8-6(5-16-11)3-7(10(14)15)9(12)13-8/h3H,4-5H2,1-2H3,(H,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.5523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.666 g/mol  logS: -2.50955  SlogP: 1.21617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112362  Sterimol/B1: 2.00096  Sterimol/B2: 3.58579  Sterimol/B3: 4.62393
  Sterimol/B4: 5.1289  Sterimol/L: 12.5602 
 
 Surface and Volume Properties
  Accessible surface: 414.068  Positive charged surface: 210.802  Negative charged surface: 203.266  Volume: 207.375
  Hydrophobic surface: 260.901  Hydrophilic surface: 153.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00090767
ASINEX-ZINC00198544