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NCID-ZINC01637896

 MMsINC code: MMs02280642
Type: Neutral
Formula: C16H17N2O9P
SMILES:   P(OC(C(O)c1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-])(OC)(OC)=
O
InChI:   InChI=1/C16H17N2O9P/c1-25-28(24,26-2)27-16(12-8-4-6-10-14(12)18(22)23)15(19)11-7-3-5-9-13(11)17(20)21/h3-10,15-16,19H,1-2H3/t15-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=164.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.291 g/mol  logS: -4.77966  SlogP: 2.816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136847  Sterimol/B1: 3.8891  Sterimol/B2: 4.55916  Sterimol/B3: 4.74456
  Sterimol/B4: 6.29404  Sterimol/L: 14.3045 
 
 Surface and Volume Properties
  Accessible surface: 551.694  Positive charged surface: 322.265  Negative charged surface: 229.429  Volume: 329.625
  Hydrophobic surface: 399.752  Hydrophilic surface: 151.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.