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NCID-ZINC01848269

 MMsINC code: MMs02371300
Type: Neutral
Formula: C17H22N2O4
SMILES:   OC(=O)c1[nH]c(Cc2[nH]c(C(O)=O)c(C)c2CC)c(CC)c1C
InChI:   InChI=1/C17H22N2O4/c1-5-10-8(3)14(16(20)21)18-12(10)7-13-11(6-2)9(4)15(19-13)17(22)23/h18-19H,5-7H2,1-4H3,(H,20,21)(H,22,23)

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Potential Energy
Epot(MMFF94)=24.1833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.373 g/mol  logS: -2.29705  SlogP: 3.07155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161232  Sterimol/B1: 2.68787  Sterimol/B2: 3.73964  Sterimol/B3: 4.03692
  Sterimol/B4: 8.46663  Sterimol/L: 12.8695 
 
 Surface and Volume Properties
  Accessible surface: 542.193  Positive charged surface: 356.826  Negative charged surface: 185.367  Volume: 307.875
  Hydrophobic surface: 279.862  Hydrophilic surface: 262.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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


MMs02371301
NCID-ZINC01848269