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CHEMBRIDGE-ZINC02497139

 MMsINC code: MMs00711572
Type: Neutral
Formula: C14H20ClNO
SMILES:   Clc1ccccc1OCCCN1CCCCC1
InChI:   InChI=1/C14H20ClNO/c15-13-7-2-3-8-14(13)17-12-6-11-16-9-4-1-5-10-16/h2-3,7-8H,1,4-6,9-12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.5391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.773 g/mol  logS: -3.02336  SlogP: 3.5948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328995  Sterimol/B1: 2.48947  Sterimol/B2: 2.75508  Sterimol/B3: 3.58418
  Sterimol/B4: 6.24326  Sterimol/L: 16.4273 
 
 Surface and Volume Properties
  Accessible surface: 510.359  Positive charged surface: 340.415  Negative charged surface: 169.944  Volume: 255.75
  Hydrophobic surface: 507.037  Hydrophilic surface: 3.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00711573
CHEMBRIDGE-ZINC02497139