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AURORAFEINCHEMIE-ZINC03956711

 MMsINC code: MMs00458453
Type: Neutral
Formula: C20H23NO12
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1Oc1ccccc1[N+](=
O)[O-]
InChI:   InChI=1/C20H23NO12/c1-10(22)28-9-16-17(29-11(2)23)18(30-12(3)24)19(31-13(4)25)20(33-16)32-15-8-6-5-7-14(15)21(26)27/h5-8,16-20H,9H2,1-4H3/t16-,17+,18+,19+,20+/m0/s1

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Potential Energy
Epot(MMFF94)=111.399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.399 g/mol  logS: -4.05982  SlogP: 1.0567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.280595  Sterimol/B1: 2.76875  Sterimol/B2: 3.77086  Sterimol/B3: 6.18424
  Sterimol/B4: 9.77413  Sterimol/L: 14.451 
 
 Surface and Volume Properties
  Accessible surface: 704.819  Positive charged surface: 399.74  Negative charged surface: 305.079  Volume: 393.125
  Hydrophobic surface: 504.236  Hydrophilic surface: 200.583
 
 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: 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.