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IBS-ZINC01803580

 MMsINC code: MMs01775773
Type: Neutral
Formula: C18H22Cl2NO3P
SMILES:   Clc1cc(Cl)ccc1OP(=O)(Nc1ccc(OCCCCC)cc1)C
InChI:   InChI=1/C18H22Cl2NO3P/c1-3-4-5-12-23-16-9-7-15(8-10-16)21-25(2,22)24-18-11-6-14(19)13-17(18)20/h6-11,13H,3-5,12H2,1-2H3,(H,21,22)/t25-/m0/s1

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Potential Energy
Epot(MMFF94)=65.8808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.258 g/mol  logS: -5.65843  SlogP: 5.806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354865  Sterimol/B1: 3.28458  Sterimol/B2: 3.86605  Sterimol/B3: 4.28717
  Sterimol/B4: 7.82174  Sterimol/L: 21.0625 
 
 Surface and Volume Properties
  Accessible surface: 676.223  Positive charged surface: 362.626  Negative charged surface: 313.597  Volume: 360.625
  Hydrophobic surface: 580.606  Hydrophilic surface: 95.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.