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ENAMINE-ZINC03218412

 MMsINC code: MMs01311816
Type: Neutral
Formula: C13H12NO5P
SMILES:   P(Oc1ccc([N+](=O)[O-])cc1)(Oc1ccccc1)(=O)C
InChI:   InChI=1/C13H12NO5P/c1-20(17,18-12-5-3-2-4-6-12)19-13-9-7-11(8-10-13)14(15)16/h2-10H,1H3/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=72.7505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.215 g/mol  logS: -3.80577  SlogP: 2.8053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102765  Sterimol/B1: 2.25657  Sterimol/B2: 3.15411  Sterimol/B3: 3.88676
  Sterimol/B4: 7.54151  Sterimol/L: 14.4694 
 
 Surface and Volume Properties
  Accessible surface: 488.769  Positive charged surface: 233.104  Negative charged surface: 255.665  Volume: 251.25
  Hydrophobic surface: 355.262  Hydrophilic surface: 133.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.