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PUBCHEM-ZINC05378242

 MMsINC code: MMs03251234
Type: Neutral
Formula: C13H25NO8
SMILES:   O1C(CO)C(O)C(O)C(NC(=O)C)C1OCC(OC)COC
InChI:   InChI=1/C13H25NO8/c1-7(16)14-10-12(18)11(17)9(4-15)22-13(10)21-6-8(20-3)5-19-2/h8-13,15,17-18H,4-6H2,1-3H3,(H,14,16)/t8-,9+,10-,11-,12+,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.342 g/mol  logS: 0.23702  SlogP: -2.3919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107557  Sterimol/B1: 2.10209  Sterimol/B2: 2.50441  Sterimol/B3: 5.47211
  Sterimol/B4: 9.44511  Sterimol/L: 15.0415 
 
 Surface and Volume Properties
  Accessible surface: 589.628  Positive charged surface: 498.346  Negative charged surface: 91.2824  Volume: 296.125
  Hydrophobic surface: 426.2  Hydrophilic surface: 163.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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.