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CHEMBRIDGE-ZINC03002055

 MMsINC code: MMs00750442
Type: Neutral
Formula: C13H19Cl2NO
SMILES:   Clc1cc(OCCCCNC(C)C)ccc1Cl
InChI:   InChI=1/C13H19Cl2NO/c1-10(2)16-7-3-4-8-17-11-5-6-12(14)13(15)9-11/h5-6,9-10,16H,3-4,7-8H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.1981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.207 g/mol  logS: -3.72874  SlogP: 4.1504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300501  Sterimol/B1: 2.20678  Sterimol/B2: 3.24798  Sterimol/B3: 4.29209
  Sterimol/B4: 5.72441  Sterimol/L: 18.2917 
 
 Surface and Volume Properties
  Accessible surface: 541.73  Positive charged surface: 310.226  Negative charged surface: 231.504  Volume: 263.25
  Hydrophobic surface: 479.009  Hydrophilic surface: 62.721
 
 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


MMs00750443
CHEMBRIDGE-ZINC03002055