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NCID-ZINC01695833

 MMsINC code: MMs02326684
Type: Neutral
Formula: C13H17Cl2N2O2P
SMILES:   ClCCN(P1(Oc2c3N1CCCc3ccc2)=O)CCCl
InChI:   InChI=1/C13H17Cl2N2O2P/c14-6-9-16(10-7-15)20(18)17-8-2-4-11-3-1-5-12(19-20)13(11)17/h1,3,5H,2,4,6-10H2/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=86.3638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.171 g/mol  logS: -2.6992  SlogP: 2.64907  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.14902  Sterimol/B1: 2.86117  Sterimol/B2: 4.59973  Sterimol/B3: 4.87334
  Sterimol/B4: 6.90104  Sterimol/L: 14.1402 
 
 Surface and Volume Properties
  Accessible surface: 531.608  Positive charged surface: 279.771  Negative charged surface: 251.837  Volume: 283.5
  Hydrophobic surface: 348.647  Hydrophilic surface: 182.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.