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IBS-ZINC02606101

 MMsINC code: MMs01869788
Type: Neutral
Formula: C16H16N2O4
SMILES:   O1C=C(C(=O)c2c1c(C)c(O)c(c2)CN(C)C)c1nocc1
InChI:   InChI=1/C16H16N2O4/c1-9-14(19)10(7-18(2)3)6-11-15(20)12(8-21-16(9)11)13-4-5-22-17-13/h4-6,8,19H,7H2,1-3H3

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Potential Energy
Epot(MMFF94)=85.2943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.314 g/mol  logS: -2.72852  SlogP: 2.63282  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0387616  Sterimol/B1: 2.00178  Sterimol/B2: 3.20909  Sterimol/B3: 3.39025
  Sterimol/B4: 7.75759  Sterimol/L: 16.2649 
 
 Surface and Volume Properties
  Accessible surface: 520.613  Positive charged surface: 331.449  Negative charged surface: 189.163  Volume: 276.875
  Hydrophobic surface: 421.42  Hydrophilic surface: 99.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01869789
IBS-ZINC02606101