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PUBCHEM-ZINC04097540

 MMsINC code: MMs03090483
Type: Neutral
Formula: C14H17NO7
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC(C#N)c1cc(O)ccc1
InChI:   InChI=1/C14H17NO7/c15-5-9(7-2-1-3-8(17)4-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10-,11-,12+,13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.29 g/mol  logS: -0.87855  SlogP: -1.13112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104041  Sterimol/B1: 2.1424  Sterimol/B2: 3.46035  Sterimol/B3: 6.30503
  Sterimol/B4: 6.93831  Sterimol/L: 14.2556 
 
 Surface and Volume Properties
  Accessible surface: 540.899  Positive charged surface: 340.636  Negative charged surface: 200.263  Volume: 272
  Hydrophobic surface: 253.435  Hydrophilic surface: 287.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.