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NCID-ZINC01565213

 MMsINC code: MMs02226808
Type: Neutral
Formula: C14H13N2O5P
SMILES:   P(Oc1ccccc1)(Oc1ccccc1)(=O)N\N=C\C(O)=O
InChI:   InChI=1/C14H13N2O5P/c17-14(18)11-15-16-22(19,20-12-7-3-1-4-8-12)21-13-9-5-2-6-10-13/h1-11H,(H,16,19)(H,17,18)/b15-11+

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Potential Energy
Epot(MMFF94)=95.206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.241 g/mol  logS: -3.23055  SlogP: 1.8423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700121  Sterimol/B1: 2.10914  Sterimol/B2: 4.12127  Sterimol/B3: 5.21231
  Sterimol/B4: 5.91673  Sterimol/L: 14.193 
 
 Surface and Volume Properties
  Accessible surface: 520.344  Positive charged surface: 286.015  Negative charged surface: 234.328  Volume: 276.875
  Hydrophobic surface: 361.261  Hydrophilic surface: 159.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02226809
NCID-ZINC01565213