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PUBCHEM-ZINC06545599

 MMsINC code: MMs03789045
Type: Neutral
Formula: C14H21NO8
SMILES:   O1C(CO)C(O)C(O)C(O)C1OCc1c[nH+]c(C)c([O-])c1CO
InChI:   InChI=1/C14H21NO8/c1-6-10(18)8(3-16)7(2-15-6)5-22-14-13(21)12(20)11(19)9(4-17)23-14/h2,9,11-14,16-21H,3-5H2,1H3/t9-,11+,12+,13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.321 g/mol  logS: 0.43649  SlogP: -1.70548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170528  Sterimol/B1: 2.88513  Sterimol/B2: 2.95822  Sterimol/B3: 5.60467
  Sterimol/B4: 6.82148  Sterimol/L: 14.4041 
 
 Surface and Volume Properties
  Accessible surface: 550.269  Positive charged surface: 405.885  Negative charged surface: 144.384  Volume: 288.125
  Hydrophobic surface: 241.677  Hydrophilic surface: 308.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 1  Basic groups: 1
  Chiral centers: 5
 
 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.