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PUBCHEM-ZINC04952618

 MMsINC code: MMs03185849
Type: Neutral
Formula: C16H19NO3
SMILES:   O=C1c2c(cccc2)C(=O)C1/C(=N/OCC)/C(C)(C)C
InChI:   InChI=1/C16H19NO3/c1-5-20-17-15(16(2,3)4)12-13(18)10-8-6-7-9-11(10)14(12)19/h6-9,12H,5H2,1-4H3/b17-15-

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Potential Energy
Epot(MMFF94)=77.5592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.332 g/mol  logS: -3.3988  SlogP: 3.1204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150987  Sterimol/B1: 2.55637  Sterimol/B2: 2.76711  Sterimol/B3: 4.94321
  Sterimol/B4: 7.96831  Sterimol/L: 13.2165 
 
 Surface and Volume Properties
  Accessible surface: 506.696  Positive charged surface: 322.113  Negative charged surface: 184.583  Volume: 273
  Hydrophobic surface: 378.752  Hydrophilic surface: 127.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs03185850
PUBCHEM-ZINC04952618