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NCID-ZINC05187603

 MMsINC code: MMs02446958
Type: Neutral
Formula: C20H22N2O14
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1Oc1ccc([N+](=O)
[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C20H22N2O14/c1-9(23)31-8-16-17(32-10(2)24)18(33-11(3)25)19(34-12(4)26)20(36-16)35-15-6-5-13(21(27)28)7-14(15)22(29)30/h5-7,16-20H,8H2,1-4H3/t16-,17-,18+,19+,20-/m1/s1

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Potential Energy
Epot(MMFF94)=135.167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.396 g/mol  logS: -4.85005  SlogP: 0.9649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145938  Sterimol/B1: 2.37651  Sterimol/B2: 4.19166  Sterimol/B3: 5.02788
  Sterimol/B4: 11.0168  Sterimol/L: 16.8689 
 
 Surface and Volume Properties
  Accessible surface: 754.155  Positive charged surface: 390.028  Negative charged surface: 364.127  Volume: 416.25
  Hydrophobic surface: 486.542  Hydrophilic surface: 267.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.