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ASINEX-ZINC00102773

 MMsINC code: MMs00075353
Type: Neutral
Formula: C11H8ClNO2
SMILES:   Clc1ccccc1NC(=O)c1occc1
InChI:   InChI=1/C11H8ClNO2/c12-8-4-1-2-5-9(8)13-11(14)10-6-3-7-15-10/h1-7H,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.643 g/mol  logS: -3.84073  SlogP: 3.1853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141221  Sterimol/B1: 2.22419  Sterimol/B2: 2.48248  Sterimol/B3: 2.71392
  Sterimol/B4: 6.20905  Sterimol/L: 13.6461 
 
 Surface and Volume Properties
  Accessible surface: 412.024  Positive charged surface: 179.533  Negative charged surface: 232.49  Volume: 193.375
  Hydrophobic surface: 366.277  Hydrophilic surface: 45.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.