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NCID-ZINC04823978

 MMsINC code: MMs02410129
Type: Neutral
Formula: C20H24N2O11
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1Nc1ccc([N+](=O)
[O-])cc1
InChI:   InChI=1/C20H24N2O11/c1-10(23)29-9-16-17(30-11(2)24)18(31-12(3)25)19(32-13(4)26)20(33-16)21-14-5-7-15(8-6-14)22(27)28/h5-8,16-21H,9H2,1-4H3/t16-,17+,18+,19+,20-/m1/s1

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Potential Energy
Epot(MMFF94)=112.149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.415 g/mol  logS: -3.8059  SlogP: 1.0898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249063  Sterimol/B1: 2.4982  Sterimol/B2: 4.57583  Sterimol/B3: 5.3997
  Sterimol/B4: 11.3467  Sterimol/L: 16.2451 
 
 Surface and Volume Properties
  Accessible surface: 741.549  Positive charged surface: 399.703  Negative charged surface: 341.846  Volume: 399.125
  Hydrophobic surface: 524.268  Hydrophilic surface: 217.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.