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PUBCHEM-ZINC02494145

 MMsINC code: MMs02889495
Type: Neutral
Formula: C14H22ClNO
SMILES:   Clc1ccccc1OCCCCN(CC)CC
InChI:   InChI=1/C14H22ClNO/c1-3-16(4-2)11-7-8-12-17-14-10-6-5-9-13(14)15/h5-6,9-10H,3-4,7-8,11-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.789 g/mol  logS: -3.1254  SlogP: 3.8408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450608  Sterimol/B1: 2.3713  Sterimol/B2: 3.26004  Sterimol/B3: 3.7695
  Sterimol/B4: 6.80296  Sterimol/L: 15.9569 
 
 Surface and Volume Properties
  Accessible surface: 539.31  Positive charged surface: 351.454  Negative charged surface: 187.857  Volume: 268.75
  Hydrophobic surface: 493.595  Hydrophilic surface: 45.715
 
 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


MMs02889496
PUBCHEM-ZINC02494145