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NCID-ZINC05161305

 MMsINC code: MMs02445580
Type: Neutral
Formula: C19H22N2O8
SMILES:   O1C(COC(=O)COc2ccc(OC)cc2)C(O)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C19H22N2O8/c1-11-8-21(19(25)20-18(11)24)16-7-14(22)15(29-16)9-28-17(23)10-27-13-5-3-12(26-2)4-6-13/h3-6,8,14-16,22H,7,9-10H2,1-2H3,(H,20,24,25)/t14-,15+,16-/m1/s1

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Potential Energy
Epot(MMFF94)=72.2036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.391 g/mol  logS: -2.79872  SlogP: 0.5487  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0381765  Sterimol/B1: 2.17515  Sterimol/B2: 2.34225  Sterimol/B3: 5.14176
  Sterimol/B4: 8.82006  Sterimol/L: 19.8139 
 
 Surface and Volume Properties
  Accessible surface: 688.063  Positive charged surface: 463.838  Negative charged surface: 224.226  Volume: 357.625
  Hydrophobic surface: 470.603  Hydrophilic surface: 217.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.