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IBS-ZINC00526119

 MMsINC code: MMs01746442
Type: Neutral
Formula: C17H22NO3P
SMILES:   P(OC)(=O)(C(O)c1ccc(cc1)C)c1ccc(N(C)C)cc1
InChI:   InChI=1/C17H22NO3P/c1-13-5-7-14(8-6-13)17(19)22(20,21-4)16-11-9-15(10-12-16)18(2)3/h5-12,17,19H,1-4H3/t17-,22-/m0/s1

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Potential Energy
Epot(MMFF94)=110.056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.341 g/mol  logS: -3.0281  SlogP: 2.32722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549777  Sterimol/B1: 3.34509  Sterimol/B2: 3.65321  Sterimol/B3: 4.19871
  Sterimol/B4: 5.25792  Sterimol/L: 17.6953 
 
 Surface and Volume Properties
  Accessible surface: 581.347  Positive charged surface: 406.621  Negative charged surface: 174.727  Volume: 315.625
  Hydrophobic surface: 530.021  Hydrophilic surface: 51.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.