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PUBCHEM-ZINC06635238

 MMsINC code: MMs03831700
Type: Neutral
Formula: C12H24N2O2
SMILES:   O1C(CN(CC1C)C(=O)NCCCCC)C
InChI:   InChI=1/C12H24N2O2/c1-4-5-6-7-13-12(15)14-8-10(2)16-11(3)9-14/h10-11H,4-9H2,1-3H3,(H,13,15)/t10-,11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.1093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.336 g/mol  logS: -2.00366  SlogP: 1.9954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377935  Sterimol/B1: 2.6902  Sterimol/B2: 3.52112  Sterimol/B3: 4.04681
  Sterimol/B4: 4.97663  Sterimol/L: 16.4563 
 
 Surface and Volume Properties
  Accessible surface: 516.588  Positive charged surface: 403.127  Negative charged surface: 113.462  Volume: 246.25
  Hydrophobic surface: 397.892  Hydrophilic surface: 118.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.