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NCID-ZINC05600570

 MMsINC code: MMs02479058
Type: Neutral
Formula: C14H19NO7
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC/1CC(O)C=C\C\1=C/C#N
InChI:   InChI=1/C14H19NO7/c15-4-3-7-1-2-8(17)5-9(7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-3,8-14,16-20H,5-6H2/b7-3-/t8-,9-,10+,11-,12-,13-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=91.1256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.306 g/mol  logS: -0.6419  SlogP: -2.05772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778375  Sterimol/B1: 2.73728  Sterimol/B2: 3.62137  Sterimol/B3: 4.86823
  Sterimol/B4: 6.55642  Sterimol/L: 12.8397 
 
 Surface and Volume Properties
  Accessible surface: 505.315  Positive charged surface: 358.839  Negative charged surface: 146.476  Volume: 275
  Hydrophobic surface: 238.37  Hydrophilic surface: 266.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.