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NCID-ZINC06040417

 MMsINC code: MMs02518700
Type: Neutral
Formula: C17H22N2O10
SMILES:   O1C(CNC(=O)c2cc([N+](=O)[O-])c(cc2)COC(=O)C)C(O)C(O)C(O)C1OC
InChI:   InChI=1/C17H22N2O10/c1-8(20)28-7-10-4-3-9(5-11(10)19(25)26)16(24)18-6-12-13(21)14(22)15(23)17(27-2)29-12/h3-5,12-15,17,21-23H,6-7H2,1-2H3,(H,18,24)/t12-,13-,14+,15+,17-/m1/s1

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Potential Energy
Epot(MMFF94)=113.486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.367 g/mol  logS: -2.41756  SlogP: -0.8919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406778  Sterimol/B1: 2.2777  Sterimol/B2: 2.48409  Sterimol/B3: 4.45147
  Sterimol/B4: 9.07011  Sterimol/L: 18.4477 
 
 Surface and Volume Properties
  Accessible surface: 669.035  Positive charged surface: 425.19  Negative charged surface: 243.845  Volume: 351.375
  Hydrophobic surface: 384.204  Hydrophilic surface: 284.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.