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PUBCHEM-ZINC05882587

 MMsINC code: MMs03427098
Type: Neutral
Formula: C15H21NO3
SMILES:   OC=1C(=N)C(C)C(=O)C(=O)C=1C(CCC=C(C)C)C
InChI:   InChI=1/C15H21NO3/c1-8(2)6-5-7-9(3)11-14(18)12(16)10(4)13(17)15(11)19/h6,9-10,16,18H,5,7H2,1-4H3/b16-12-/t9-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=66.6825 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: 0.158599  Sterimol/B1: 2.24386  Sterimol/B2: 3.86217  Sterimol/B3: 4.49414
  Sterimol/B4: 6.97919  Sterimol/L: 14.2327 
 
 Surface and Volume Properties
  Accessible surface: 514.082  Positive charged surface: 317.483  Negative charged surface: 196.599  Volume: 267.5
  Hydrophobic surface: 312.379  Hydrophilic surface: 201.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs03427099
PUBCHEM-ZINC05882587


MMs03427100
PUBCHEM-ZINC05882587