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IBS-ZINC00541842

 MMsINC code: MMs01751135
Type: Neutral
Formula: C18H18N2O5
SMILES:   OC1(c2c(NC1=O)cccc2)CC(=O)c1[nH]c(C)c(C(OC)=O)c1C
InChI:   InChI=1/C18H18N2O5/c1-9-14(16(22)25-3)10(2)19-15(9)13(21)8-18(24)11-6-4-5-7-12(11)20-17(18)23/h4-7,19,24H,8H2,1-3H3,(H,20,23)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=83.8554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.351 g/mol  logS: -2.93973  SlogP: 2.14234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541686  Sterimol/B1: 2.28875  Sterimol/B2: 2.82447  Sterimol/B3: 4.15104
  Sterimol/B4: 7.05252  Sterimol/L: 17.641 
 
 Surface and Volume Properties
  Accessible surface: 585.579  Positive charged surface: 366.008  Negative charged surface: 219.571  Volume: 312.75
  Hydrophobic surface: 418.248  Hydrophilic surface: 167.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.