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CHEMBRIDGE-ZINC02823412

 MMsINC code: MMs00719944
Type: Neutral
Formula: C14H21Cl2NO2
SMILES:   Clc1cc(OCCOCCNC(CC)C)ccc1Cl
InChI:   InChI=1/C14H21Cl2NO2/c1-3-11(2)17-6-7-18-8-9-19-12-4-5-13(15)14(16)10-12/h4-5,10-11,17H,3,6-9H2,1-2H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.233 g/mol  logS: -3.66961  SlogP: 3.7769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085283  Sterimol/B1: 2.39629  Sterimol/B2: 4.20324  Sterimol/B3: 4.28999
  Sterimol/B4: 7.26222  Sterimol/L: 16.8547 
 
 Surface and Volume Properties
  Accessible surface: 587.114  Positive charged surface: 361.584  Negative charged surface: 225.53  Volume: 292.375
  Hydrophobic surface: 526.779  Hydrophilic surface: 60.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00719945
CHEMBRIDGE-ZINC02823412