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PUBCHEM-ZINC03617486

 MMsINC code: MMs03023505
Type: Ionized
Formula: C12H26NO2+
SMILES:   O(C(=O)C(CCC)CCC)CC[NH+](C)C
InChI:   InChI=1/C12H25NO2/c1-5-7-11(8-6-2)12(14)15-10-9-13(3)4/h11H,5-10H2,1-4H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.6565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.345 g/mol  logS: -2.34399  SlogP: 0.8905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11828  Sterimol/B1: 2.69775  Sterimol/B2: 3.25526  Sterimol/B3: 4.50421
  Sterimol/B4: 6.9242  Sterimol/L: 13.9691 
 
 Surface and Volume Properties
  Accessible surface: 499.348  Positive charged surface: 416.562  Negative charged surface: 82.7865  Volume: 250.75
  Hydrophobic surface: 380.372  Hydrophilic surface: 118.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03023504
PUBCHEM-ZINC03617486