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CHEMBRIDGE-ZINC02880617

 MMsINC code: MMs00733629
Type: Neutral
Formula: C15H24ClNO
SMILES:   Clc1ccccc1OCCCCCN(CC)CC
InChI:   InChI=1/C15H24ClNO/c1-3-17(4-2)12-8-5-9-13-18-15-11-7-6-10-14(15)16/h6-7,10-11H,3-5,8-9,12-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.816 g/mol  logS: -3.32717  SlogP: 4.2309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035148  Sterimol/B1: 2.78606  Sterimol/B2: 3.10179  Sterimol/B3: 3.74271
  Sterimol/B4: 6.08125  Sterimol/L: 17.5525 
 
 Surface and Volume Properties
  Accessible surface: 573.611  Positive charged surface: 378.932  Negative charged surface: 194.679  Volume: 286.625
  Hydrophobic surface: 527.503  Hydrophilic surface: 46.108
 
 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


MMs00733630
CHEMBRIDGE-ZINC02880617