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PUBCHEM-ZINC06036963

 MMsINC code: MMs03506936
Type: Neutral
Formula: C13H23NO9
SMILES:   O1C(CO)C(O)C(O)C(NC)C1OC(C(O)(C(O)C)C=O)C=O
InChI:   InChI=1/C13H23NO9/c1-6(18)13(21,5-17)8(4-16)23-12-9(14-2)11(20)10(19)7(3-15)22-12/h4-12,14-15,18-21H,3H2,1-2H3/t6-,7+,8-,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)=139.448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.325 g/mol  logS: 0.94806  SlogP: -4.0917  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.171282  Sterimol/B1: 3.10305  Sterimol/B2: 4.25914  Sterimol/B3: 4.83863
  Sterimol/B4: 6.02166  Sterimol/L: 12.8516 
 
 Surface and Volume Properties
  Accessible surface: 517.624  Positive charged surface: 394.797  Negative charged surface: 122.827  Volume: 294.625
  Hydrophobic surface: 241.479  Hydrophilic surface: 276.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.