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PUBCHEM-ZINC05977113

 MMsINC code: MMs03472535
Type: Ionized
Formula: C13H26NO3+
SMILES:   O(C(C)C)C(=O)C(O)C([NH3+])CC1CCCCC1
InChI:   InChI=1/C13H25NO3/c1-9(2)17-13(16)12(15)11(14)8-10-6-4-3-5-7-10/h9-12,15H,3-8,14H2,1-2H3/p+1/t11-,12+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.5054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.355 g/mol  logS: -3.1206  SlogP: 0.8798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118957  Sterimol/B1: 2.29918  Sterimol/B2: 3.00053  Sterimol/B3: 4.93216
  Sterimol/B4: 6.27598  Sterimol/L: 13.588 
 
 Surface and Volume Properties
  Accessible surface: 508.769  Positive charged surface: 405.551  Negative charged surface: 103.218  Volume: 262.125
  Hydrophobic surface: 357.198  Hydrophilic surface: 151.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03472534
PUBCHEM-ZINC05977113