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CHEMBRIDGE-ZINC04808695

 MMsINC code: MMs00787954
Type: Neutral
Formula: C9H12ClNO
SMILES:   Clc1cc(CN(C)C)c(O)cc1
InChI:   InChI=1/C9H12ClNO/c1-11(2)6-7-5-8(10)3-4-9(7)12/h3-5,12H,6H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.654 g/mol  logS: -1.62867  SlogP: 2.3736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119623  Sterimol/B1: 2.40285  Sterimol/B2: 3.43305  Sterimol/B3: 3.94128
  Sterimol/B4: 5.57263  Sterimol/L: 10.9714 
 
 Surface and Volume Properties
  Accessible surface: 380.097  Positive charged surface: 249.334  Negative charged surface: 130.763  Volume: 180.875
  Hydrophobic surface: 330.07  Hydrophilic surface: 50.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00787955
CHEMBRIDGE-ZINC04808695