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PUBCHEM-ZINC05806794

 MMsINC code: MMs03392662
Type: Neutral
Formula: C14H23NO3
SMILES:   OC=1CC(CC(=O)C=1/C(/NCCCO)=C\C)(C)C
InChI:   InChI=1/C14H23NO3/c1-4-10(15-6-5-7-16)13-11(17)8-14(2,3)9-12(13)18/h4,15-17H,5-9H2,1-3H3/b10-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.342 g/mol  logS: -1.60117  SlogP: 2.0634  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0883898  Sterimol/B1: 2.44638  Sterimol/B2: 3.6775  Sterimol/B3: 4.03256
  Sterimol/B4: 7.5161  Sterimol/L: 15.1713 
 
 Surface and Volume Properties
  Accessible surface: 500.903  Positive charged surface: 353.191  Negative charged surface: 147.712  Volume: 260.375
  Hydrophobic surface: 332.176  Hydrophilic surface: 168.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.