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NCID-ZINC05372886

 MMsINC code: MMs02456578
Type: Neutral
Formula: C29H23N3O9
SMILES:   O1C(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1N1C=
C[N+]([O-])=NC1=O
InChI:   InChI=1/C29H23N3O9/c33-26(19-10-4-1-5-11-19)38-18-22-23(40-27(34)20-12-6-2-7-13-20)24(41-28(35)21-14-8-3-9-15-21)25(39-22)31-16-17-32(37)30-29(31)36/h1-17,22-25H,18H2/t22-,23+,24+,25-/m1/s1

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Potential Energy
Epot(MMFF94)=156.033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 557.515 g/mol  logS: -6.97437  SlogP: 3.8888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120255  Sterimol/B1: 3.09802  Sterimol/B2: 5.09915  Sterimol/B3: 5.78468
  Sterimol/B4: 10.3321  Sterimol/L: 19.6019 
 
 Surface and Volume Properties
  Accessible surface: 818.516  Positive charged surface: 413.974  Negative charged surface: 404.542  Volume: 487.75
  Hydrophobic surface: 648.078  Hydrophilic surface: 170.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.