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CHEMBRIDGE-ZINC02898274

 MMsINC code: MMs00738284
Type: Neutral
Formula: C14H22ClNO
SMILES:   Clc1ccccc1OCCCCNC(C)(C)C
InChI:   InChI=1/C14H22ClNO/c1-14(2,3)16-10-6-7-11-17-13-9-5-4-8-12(13)15/h4-5,8-9,16H,6-7,10-11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.789 g/mol  logS: -3.32166  SlogP: 3.8871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364676  Sterimol/B1: 2.39816  Sterimol/B2: 4.26158  Sterimol/B3: 4.75931
  Sterimol/B4: 4.84777  Sterimol/L: 17.2062 
 
 Surface and Volume Properties
  Accessible surface: 535.884  Positive charged surface: 330.294  Negative charged surface: 205.59  Volume: 268.125
  Hydrophobic surface: 463.786  Hydrophilic surface: 72.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00738285
CHEMBRIDGE-ZINC02898274