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PUBCHEM-ZINC04787865

 MMsINC code: MMs03171322
Type: Neutral
Formula: C10H18N2O6
SMILES:   O1C(CO)C(O)C(NC(=O)C)C(NC(=O)C)C1O
InChI:   InChI=1/C10H18N2O6/c1-4(14)11-7-8(12-5(2)15)10(17)18-6(3-13)9(7)16/h6-10,13,16-17H,3H2,1-2H3,(H,11,14)(H,12,15)/t6-,7+,8+,9+,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.262 g/mol  logS: 0.48501  SlogP: -2.9338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.282763  Sterimol/B1: 2.23614  Sterimol/B2: 3.42458  Sterimol/B3: 4.91076
  Sterimol/B4: 8.30128  Sterimol/L: 12.2969 
 
 Surface and Volume Properties
  Accessible surface: 472.047  Positive charged surface: 323.179  Negative charged surface: 148.868  Volume: 228.875
  Hydrophobic surface: 251.867  Hydrophilic surface: 220.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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: no related molecules available.