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KEYORGANICS-ZINC04109965

 MMsINC code: MMs02124444
Type: Neutral
Formula: C9H11Cl2NO
SMILES:   Clc1cc(Cl)ccc1OCCCN
InChI:   InChI=1/C9H11Cl2NO/c10-7-2-3-9(8(11)6-7)13-5-1-4-12/h2-3,6H,1,4-5,12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.099 g/mol  logS: -2.79697  SlogP: 2.721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215603  Sterimol/B1: 2.30238  Sterimol/B2: 2.51284  Sterimol/B3: 2.54495
  Sterimol/B4: 6.4678  Sterimol/L: 14.4483 
 
 Surface and Volume Properties
  Accessible surface: 425.639  Positive charged surface: 223.197  Negative charged surface: 202.442  Volume: 194.375
  Hydrophobic surface: 356.21  Hydrophilic surface: 69.429
 
 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


MMs02124445
KEYORGANICS-ZINC04109965