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PUBCHEM-ZINC05542927

 MMsINC code: MMs03302597
Type: Neutral
Formula: C17H17N3O7
SMILES:   O1C(CO)C(O)C(O)C(O)C1N1C(=O)C(C#N)=C(NC1=O)c1ccccc1
InChI:   InChI=1/C17H17N3O7/c18-6-9-11(8-4-2-1-3-5-8)19-17(26)20(15(9)25)16-14(24)13(23)12(22)10(7-21)27-16/h1-5,10,12-14,16,21-24H,7H2,(H,19,26)/t10-,12+,13+,14-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=187.58 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.337 g/mol  logS: -2.12277  SlogP: -1.72702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130333  Sterimol/B1: 3.29891  Sterimol/B2: 4.84916  Sterimol/B3: 5.35895
  Sterimol/B4: 5.43236  Sterimol/L: 15.2037 
 
 Surface and Volume Properties
  Accessible surface: 560.3  Positive charged surface: 361.146  Negative charged surface: 199.154  Volume: 312.625
  Hydrophobic surface: 279.699  Hydrophilic surface: 280.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.