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NCID-ZINC05648280

 MMsINC code: MMs02482850
Type: Neutral
Formula: C17H17N3O7
SMILES:   O1C(CO)C(O)CC1N1C=C(\C=C\c2cc([N+](=O)[O-])ccc2)C(=O)NC1=O
InChI:   InChI=1/C17H17N3O7/c21-9-14-13(22)7-15(27-14)19-8-11(16(23)18-17(19)24)5-4-10-2-1-3-12(6-10)20(25)26/h1-6,8,13-15,21-22H,7,9H2,(H,18,23,24)/b5-4+/t13-,14+,15+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.337 g/mol  logS: -3.66295  SlogP: 0.5119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231708  Sterimol/B1: 2.94518  Sterimol/B2: 3.36602  Sterimol/B3: 3.43336
  Sterimol/B4: 7.82577  Sterimol/L: 18.6063 
 
 Surface and Volume Properties
  Accessible surface: 610.247  Positive charged surface: 332.732  Negative charged surface: 277.514  Volume: 319
  Hydrophobic surface: 317.602  Hydrophilic surface: 292.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.