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NCID-ZINC02032518

 MMsINC code: MMs02378631
Type: Neutral
Formula: C20H24N2O10
SMILES:   O1c2cc(C(=O)N3C(CCC3OCC)(C(OCC)=O)C(OCC)=O)c([N+](=O)[O-])cc
2OC1
InChI:   InChI=1/C20H24N2O10/c1-4-28-16-7-8-20(18(24)29-5-2,19(25)30-6-3)21(16)17(23)12-9-14-15(32-11-31-14)10-13(12)22(26)27/h9-10,16H,4-8,11H2,1-3H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=219.029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.416 g/mol  logS: -4.54407  SlogP: 1.7871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.354425  Sterimol/B1: 2.14599  Sterimol/B2: 4.26059  Sterimol/B3: 7.56248
  Sterimol/B4: 8.11465  Sterimol/L: 13.7314 
 
 Surface and Volume Properties
  Accessible surface: 624.114  Positive charged surface: 415.26  Negative charged surface: 208.854  Volume: 378.75
  Hydrophobic surface: 413.443  Hydrophilic surface: 210.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.