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ASINEX-ZINC06678019

 MMsINC code: MMs00442402
Type: Neutral
Formula: C9H12ClNO
SMILES:   Clc1cc(N)ccc1OC(C)C
InChI:   InChI=1/C9H12ClNO/c1-6(2)12-9-4-3-7(11)5-8(9)10/h3-6H,11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.654 g/mol  logS: -2.54485  SlogP: 2.7094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702476  Sterimol/B1: 2.36208  Sterimol/B2: 3.98755  Sterimol/B3: 4.18525
  Sterimol/B4: 4.63599  Sterimol/L: 11.7957 
 
 Surface and Volume Properties
  Accessible surface: 391.817  Positive charged surface: 229.488  Negative charged surface: 162.328  Volume: 179
  Hydrophobic surface: 288.906  Hydrophilic surface: 102.911
 
 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.