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NCID-ZINC05566794

 MMsINC code: MMs02475668
Type: Neutral
Formula: C14H23NO2
SMILES:   OC1C2C(CCCC1)C1(NC2=O)CCCCC1
InChI:   InChI=1/C14H23NO2/c16-11-7-3-2-6-10-12(11)13(17)15-14(10)8-4-1-5-9-14/h10-12,16H,1-9H2,(H,15,17)/t10-,11-,12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.91 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.343 g/mol  logS: -2.28273  SlogP: 1.9864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147502  Sterimol/B1: 3.2309  Sterimol/B2: 3.75382  Sterimol/B3: 4.13846
  Sterimol/B4: 4.76091  Sterimol/L: 12.3209 
 
 Surface and Volume Properties
  Accessible surface: 428.461  Positive charged surface: 320.777  Negative charged surface: 107.685  Volume: 238.875
  Hydrophobic surface: 334.006  Hydrophilic surface: 94.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.