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ENAMINE-ZINC03018223

 MMsINC code: MMs01289036
Type: Neutral
Formula: C21H22NO4P
SMILES:   P(Oc1ccccc1)(Oc1ccccc1)(=O)Nc1ccc(OC(C)C)cc1
InChI:   InChI=1/C21H22NO4P/c1-17(2)24-19-15-13-18(14-16-19)22-27(23,25-20-9-5-3-6-10-20)26-21-11-7-4-8-12-21/h3-17H,1-2H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=78.8083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.384 g/mol  logS: -5.24149  SlogP: 5.0816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741364  Sterimol/B1: 3.20135  Sterimol/B2: 4.60132  Sterimol/B3: 5.89419
  Sterimol/B4: 8.51566  Sterimol/L: 15.5565 
 
 Surface and Volume Properties
  Accessible surface: 653.206  Positive charged surface: 379.646  Negative charged surface: 273.56  Volume: 364.375
  Hydrophobic surface: 562.082  Hydrophilic surface: 91.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.