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CHEMBRIDGE-ZINC02901485

 MMsINC code: MMs00739130
Type: Neutral
Formula: C13H20ClNO
SMILES:   Clc1ccccc1OCCCNC(C)(C)C
InChI:   InChI=1/C13H20ClNO/c1-13(2,3)15-9-6-10-16-12-8-5-4-7-11(12)14/h4-5,7-8,15H,6,9-10H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.762 g/mol  logS: -3.11989  SlogP: 3.497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455279  Sterimol/B1: 2.40061  Sterimol/B2: 3.1258  Sterimol/B3: 4.8448
  Sterimol/B4: 5.96514  Sterimol/L: 15.8667 
 
 Surface and Volume Properties
  Accessible surface: 506.335  Positive charged surface: 303.647  Negative charged surface: 202.688  Volume: 250.25
  Hydrophobic surface: 434.442  Hydrophilic surface: 71.893
 
 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


MMs00739131
CHEMBRIDGE-ZINC02901485