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ENAMINE-ZINC03202959

 MMsINC code: MMs01304944
Type: Neutral
Formula: C9H12Cl3N2OP
SMILES:   ClC(Cl)(Cl)P(=O)(Nc1ccccc1)N(C)C
InChI:   InChI=1/C9H12Cl3N2OP/c1-14(2)16(15,9(10,11)12)13-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,13,15)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=78.3932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.541 g/mol  logS: -2.86  SlogP: 3.5306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163761  Sterimol/B1: 2.17759  Sterimol/B2: 3.86899  Sterimol/B3: 5.21808
  Sterimol/B4: 5.61153  Sterimol/L: 12.4361 
 
 Surface and Volume Properties
  Accessible surface: 448.492  Positive charged surface: 203.723  Negative charged surface: 244.77  Volume: 240.5
  Hydrophobic surface: 276.322  Hydrophilic surface: 172.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.