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PUBCHEM-ZINC03185550

 MMsINC code: MMs03006037
Type: Neutral
Formula: C12H17N2O7P
SMILES:   P(OCC)(OCC)(=O)C(OC(=O)N)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C12H17N2O7P/c1-3-19-22(18,20-4-2)11(21-12(13)15)9-6-5-7-10(8-9)14(16)17/h5-8,11H,3-4H2,1-2H3,(H2,13,15)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.249 g/mol  logS: -3.06004  SlogP: 1.9801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120455  Sterimol/B1: 3.72175  Sterimol/B2: 4.02633  Sterimol/B3: 5.93573
  Sterimol/B4: 6.46562  Sterimol/L: 14.657 
 
 Surface and Volume Properties
  Accessible surface: 549.704  Positive charged surface: 322.384  Negative charged surface: 227.321  Volume: 281
  Hydrophobic surface: 301.096  Hydrophilic surface: 248.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.