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CHEMBRIDGE-ZINC02880497

 MMsINC code: MMs00733535
Type: Neutral
Formula: C16H26ClNO
SMILES:   Clc1ccccc1OCCCCCCN(CC)CC
InChI:   InChI=1/C16H26ClNO/c1-3-18(4-2)13-9-5-6-10-14-19-16-12-8-7-11-15(16)17/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.843 g/mol  logS: -3.52894  SlogP: 4.621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312271  Sterimol/B1: 2.35409  Sterimol/B2: 3.15029  Sterimol/B3: 3.85211
  Sterimol/B4: 6.80432  Sterimol/L: 18.458 
 
 Surface and Volume Properties
  Accessible surface: 601.194  Positive charged surface: 406.458  Negative charged surface: 194.736  Volume: 303.5
  Hydrophobic surface: 555.479  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


MMs00733536
CHEMBRIDGE-ZINC02880497