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PUBCHEM-ZINC06485456

 MMsINC code: MMs03761600
Type: Neutral
Formula: C11H20N2O7
SMILES:   O1C(CO)C(O)C(OC(C(=O)N)C)C(NC(=O)C)C1O
InChI:   InChI=1/C11H20N2O7/c1-4(10(12)17)19-9-7(13-5(2)15)11(18)20-6(3-14)8(9)16/h4,6-9,11,14,16,18H,3H2,1-2H3,(H2,12,17)(H,13,15)/t4-,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)=73.5729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.288 g/mol  logS: -0.08347  SlogP: -3.1795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137749  Sterimol/B1: 2.30915  Sterimol/B2: 4.72699  Sterimol/B3: 4.76201
  Sterimol/B4: 7.45538  Sterimol/L: 12.2443 
 
 Surface and Volume Properties
  Accessible surface: 504.407  Positive charged surface: 345.522  Negative charged surface: 158.885  Volume: 254.75
  Hydrophobic surface: 213.427  Hydrophilic surface: 290.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.