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PUBCHEM-ZINC06293740

 MMsINC code: MMs03661303
Type: Neutral
Formula: C11H20N2O8
SMILES:   O1C(CO)C(O)C(O)C(NC(=O)C)C1OCC(N)C(O)=O
InChI:   InChI=1/C11H20N2O8/c1-4(15)13-7-9(17)8(16)6(2-14)21-11(7)20-3-5(12)10(18)19/h5-9,11,14,16-17H,2-3,12H2,1H3,(H,13,15)(H,18,19)/t5-,6-,7+,8+,9-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.287 g/mol  logS: 0.8351  SlogP: -3.6414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187511  Sterimol/B1: 2.23663  Sterimol/B2: 2.56749  Sterimol/B3: 5.57589
  Sterimol/B4: 9.29866  Sterimol/L: 12.9914 
 
 Surface and Volume Properties
  Accessible surface: 530.926  Positive charged surface: 387.053  Negative charged surface: 143.873  Volume: 262.5
  Hydrophobic surface: 231.625  Hydrophilic surface: 299.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.