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ENAMINE-ZINC03168629

 MMsINC code: MMs01293503
Type: Neutral
Formula: C17H25NO4
SMILES:   Oc1c(cc(cc1C(C)(C)C)\C=N\OCC(O)=O)C(C)(C)C
InChI:   InChI=1/C17H25NO4/c1-16(2,3)12-7-11(9-18-22-10-14(19)20)8-13(15(12)21)17(4,5)6/h7-9,21H,10H2,1-6H3,(H,19,20)/b18-9+

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Potential Energy
Epot(MMFF94)=105.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.39 g/mol  logS: -4.66469  SlogP: 3.4223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739635  Sterimol/B1: 2.10017  Sterimol/B2: 3.6128  Sterimol/B3: 3.64413
  Sterimol/B4: 9.20287  Sterimol/L: 16.2052 
 
 Surface and Volume Properties
  Accessible surface: 585.088  Positive charged surface: 394.997  Negative charged surface: 190.09  Volume: 311.5
  Hydrophobic surface: 332.704  Hydrophilic surface: 252.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01293504
ENAMINE-ZINC03168629