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CHEMBRIDGE-ZINC00275307

 MMsINC code: MMs00599993
Type: Neutral
Formula: C16H19ClNO3P
SMILES:   Clc1ccc(OP(=O)(Nc2ccc(OC(C)C)cc2)C)cc1
InChI:   InChI=1/C16H19ClNO3P/c1-12(2)20-15-10-6-14(7-11-15)18-22(3,19)21-16-8-4-13(17)5-9-16/h4-12H,1-3H3,(H,18,19)/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=75.1624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.759 g/mol  logS: -4.01914  SlogP: 4.3708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548477  Sterimol/B1: 2.32393  Sterimol/B2: 2.84645  Sterimol/B3: 4.04401
  Sterimol/B4: 4.84351  Sterimol/L: 19.4322 
 
 Surface and Volume Properties
  Accessible surface: 582.92  Positive charged surface: 313.823  Negative charged surface: 269.097  Volume: 307.625
  Hydrophobic surface: 467.932  Hydrophilic surface: 114.988
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.