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NCID-ZINC05884611

 MMsINC code: MMs02509688
Type: Neutral
Formula: C17H20N2O4
SMILES:   O(C(C)(C)C)C(O\C(=C/n1cccc1C(=O)C)\c1[nH]ccc1)=O
InChI:   InChI=1/C17H20N2O4/c1-12(20)14-8-6-10-19(14)11-15(13-7-5-9-18-13)22-16(21)23-17(2,3)4/h5-11,18H,1-4H3/b15-11-

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Potential Energy
Epot(MMFF94)=80.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.357 g/mol  logS: -2.26455  SlogP: 3.9261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999714  Sterimol/B1: 2.6451  Sterimol/B2: 3.75337  Sterimol/B3: 4.62404
  Sterimol/B4: 8.34386  Sterimol/L: 14.1079 
 
 Surface and Volume Properties
  Accessible surface: 563.69  Positive charged surface: 318.69  Negative charged surface: 245.001  Volume: 309.75
  Hydrophobic surface: 401.648  Hydrophilic surface: 162.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.