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KEYORGANICS-ZINC04109966

 MMsINC code: MMs02124446
Type: Neutral
Formula: C9H11Cl2NO
SMILES:   Clc1cccc(Cl)c1OCCCN
InChI:   InChI=1/C9H11Cl2NO/c10-7-3-1-4-8(11)9(7)13-6-2-5-12/h1,3-4H,2,5-6,12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.5791 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: 0.0451667  Sterimol/B1: 2.36691  Sterimol/B2: 3.0079  Sterimol/B3: 4.71578
  Sterimol/B4: 4.78141  Sterimol/L: 13.273 
 
 Surface and Volume Properties
  Accessible surface: 415.959  Positive charged surface: 222.372  Negative charged surface: 193.586  Volume: 194.375
  Hydrophobic surface: 342.681  Hydrophilic surface: 73.278
 
 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


MMs02124447
KEYORGANICS-ZINC04109966