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ACROSORGANICS-ZINC00162405

 MMsINC code: MMs00006015
Type: Neutral
Formula: C7H8ClNO
SMILES:   Clc1cc(N)ccc1OC
InChI:   InChI=1/C7H8ClNO/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.6 g/mol  logS: -1.89043  SlogP: 1.9308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156771  Sterimol/B1: 2.37417  Sterimol/B2: 2.37593  Sterimol/B3: 3.47757
  Sterimol/B4: 5.4383  Sterimol/L: 10.7823 
 
 Surface and Volume Properties
  Accessible surface: 332.355  Positive charged surface: 198.127  Negative charged surface: 134.228  Volume: 144.625
  Hydrophobic surface: 265.992  Hydrophilic surface: 66.363
 
 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.