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PUBCHEM-ZINC05882587

 MMsINC code: MMs03427100
Type: Tautomer
Formula: C15H21NO3
SMILES:   OC=1C(=O)C(C(CCC=C(C)C)C)C(=O)C(=N)C=1C
InChI:   InChI=1/C15H21NO3/c1-8(2)6-5-7-9(3)11-14(18)12(16)10(4)13(17)15(11)19/h6,9,11,16-17H,5,7H2,1-4H3/b16-12+/t9-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=77.1604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.337 g/mol  logS: -4.09903  SlogP: 2.98867  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.134907  Sterimol/B1: 2.27481  Sterimol/B2: 3.04588  Sterimol/B3: 5.05364
  Sterimol/B4: 6.9805  Sterimol/L: 13.6486 
 
 Surface and Volume Properties
  Accessible surface: 509.348  Positive charged surface: 298.856  Negative charged surface: 210.492  Volume: 267.125
  Hydrophobic surface: 321.013  Hydrophilic surface: 188.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs03427098
PUBCHEM-ZINC05882587