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ENAMINE-ZINC03564861

 MMsINC code: MMs01510854
Type: Neutral
Formula: C18H22N2O4
SMILES:   o1nc(C)c(C(OCC(=O)NC(CCc2ccccc2)C)=O)c1C
InChI:   InChI=1/C18H22N2O4/c1-12(9-10-15-7-5-4-6-8-15)19-16(21)11-23-18(22)17-13(2)20-24-14(17)3/h4-8,12H,9-11H2,1-3H3,(H,19,21)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=67.5478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.384 g/mol  logS: -3.57066  SlogP: 2.58571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563108  Sterimol/B1: 3.23034  Sterimol/B2: 3.52206  Sterimol/B3: 4.3603
  Sterimol/B4: 6.84202  Sterimol/L: 18.8871 
 
 Surface and Volume Properties
  Accessible surface: 642.731  Positive charged surface: 371.554  Negative charged surface: 271.177  Volume: 324.5
  Hydrophobic surface: 523.589  Hydrophilic surface: 119.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.