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CHEMBRIDGE-ZINC02902489

 MMsINC code: MMs00739447
Type: Ionized
Formula: C14H23ClNO+
SMILES:   Clc1ccccc1OCCCC[NH2+]CCCC
InChI:   InChI=1/C14H22ClNO/c1-2-3-10-16-11-6-7-12-17-14-9-5-4-8-13(14)15/h4-5,8-9,16H,2-3,6-7,10-12H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.1121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.797 g/mol  logS: -3.35984  SlogP: 2.8625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139214  Sterimol/B1: 2.37874  Sterimol/B2: 2.39001  Sterimol/B3: 3.4464
  Sterimol/B4: 5.58611  Sterimol/L: 19.9304 
 
 Surface and Volume Properties
  Accessible surface: 566.959  Positive charged surface: 393.634  Negative charged surface: 173.325  Volume: 273
  Hydrophobic surface: 511.864  Hydrophilic surface: 55.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00739446
CHEMBRIDGE-ZINC02902489