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PUBCHEM-ZINC06584714

 MMsINC code: MMs03809464
Type: Neutral
Formula: C9H12N2O5
SMILES:   O1CC(N2C=CC(=O)NC2=O)COC1CO
InChI:   InChI=1/C9H12N2O5/c12-3-8-15-4-6(5-16-8)11-2-1-7(13)10-9(11)14/h1-2,6,8,12H,3-5H2,(H,10,13,14)/t6-,8-

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Potential Energy
Epot(MMFF94)=25.8734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.204 g/mol  logS: -0.41937  SlogP: -1.2143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811045  Sterimol/B1: 2.76034  Sterimol/B2: 3.62127  Sterimol/B3: 3.62412
  Sterimol/B4: 4.71028  Sterimol/L: 13.6738 
 
 Surface and Volume Properties
  Accessible surface: 402.288  Positive charged surface: 279.371  Negative charged surface: 122.917  Volume: 192
  Hydrophobic surface: 226.448  Hydrophilic surface: 175.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.