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PUBCHEM-ZINC05413032

 MMsINC code: MMs03261131
Type: Neutral
Formula: C12H16N2O8
SMILES:   O1C(CNC(=O)CN2C(=O)C=CC2=O)C(O)C(O)C(O)C1O
InChI:   InChI=1/C12H16N2O8/c15-6(4-14-7(16)1-2-8(14)17)13-3-5-9(18)10(19)11(20)12(21)22-5/h1-2,5,9-12,18-21H,3-4H2,(H,13,15)/t5-,9-,10+,11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=40.4506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.266 g/mol  logS: -0.23371  SlogP: -4.1725  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0460555  Sterimol/B1: 3.36151  Sterimol/B2: 3.51868  Sterimol/B3: 3.93019
  Sterimol/B4: 5.40898  Sterimol/L: 16.1479 
 
 Surface and Volume Properties
  Accessible surface: 535.402  Positive charged surface: 335.341  Negative charged surface: 200.061  Volume: 259
  Hydrophobic surface: 222.11  Hydrophilic surface: 313.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.