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PUBCHEM-ZINC04531070

 MMsINC code: MMs03129807
Type: Neutral
Formula: C13H22N2O6
SMILES:   O1C2OC(OC2C(NC(=O)C)C1C(O)CNC(=O)C)(C)C
InChI:   InChI=1/C13H22N2O6/c1-6(16)14-5-8(18)10-9(15-7(2)17)11-12(19-10)21-13(3,4)20-11/h8-12,18H,5H2,1-4H3,(H,14,16)(H,15,17)/t8-,9+,10-,11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.327 g/mol  logS: -1.06457  SlogP: -1.1355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098476  Sterimol/B1: 2.88248  Sterimol/B2: 3.1459  Sterimol/B3: 4.2432
  Sterimol/B4: 8.1706  Sterimol/L: 15.2765 
 
 Surface and Volume Properties
  Accessible surface: 543.216  Positive charged surface: 367.941  Negative charged surface: 175.275  Volume: 275.25
  Hydrophobic surface: 345.609  Hydrophilic surface: 197.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.