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NCID-ZINC01713140

 MMsINC code: MMs02339714
Type: Neutral
Formula: C13H23NO2
SMILES:   O=C(CC1NC(CCC1)CC(=O)CC)CC
InChI:   InChI=1/C13H23NO2/c1-3-12(15)8-10-6-5-7-11(14-10)9-13(16)4-2/h10-11,14H,3-9H2,1-2H3/t10-,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.7719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.332 g/mol  logS: -0.95643  SlogP: 2.2355  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.13234  Sterimol/B1: 3.31099  Sterimol/B2: 3.31699  Sterimol/B3: 4.47392
  Sterimol/B4: 6.67704  Sterimol/L: 12.4272 
 
 Surface and Volume Properties
  Accessible surface: 463.885  Positive charged surface: 356.196  Negative charged surface: 107.688  Volume: 241.625
  Hydrophobic surface: 385.6  Hydrophilic surface: 78.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02339715
NCID-ZINC01713140