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PUBCHEM-ZINC05759242

 MMsINC code: MMs03373222
Type: Neutral
Formula: C11H20N2O8
SMILES:   O1C(C(O)=O)C(O)C(O)C(O)C1OCN(N=O)CC(C)C
InChI:   InChI=1/C11H20N2O8/c1-5(2)3-13(12-19)4-20-11-8(16)6(14)7(15)9(21-11)10(17)18/h5-9,11,14-16H,3-4H2,1-2H3,(H,17,18)/t6-,7-,8+,9-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.287 g/mol  logS: 0.06985  SlogP: -1.5079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080891  Sterimol/B1: 2.19276  Sterimol/B2: 4.46308  Sterimol/B3: 4.78187
  Sterimol/B4: 5.66684  Sterimol/L: 14.0989 
 
 Surface and Volume Properties
  Accessible surface: 496.871  Positive charged surface: 340.532  Negative charged surface: 156.339  Volume: 261.125
  Hydrophobic surface: 246.552  Hydrophilic surface: 250.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 9  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: 1
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Ions/Tautomers related molecules


MMs03373223
PUBCHEM-ZINC05759242