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PUBCHEM-ZINC00252387

 MMsINC code: MMs02645701
Type: Ionized
Formula: C13H25N2O3+
SMILES:   O(C(=O)C1CCN(CC1)C(=O)C([NH3+])CCC)CC
InChI:   InChI=1/C13H24N2O3/c1-3-5-11(14)12(16)15-8-6-10(7-9-15)13(17)18-4-2/h10-11H,3-9,14H2,1-2H3/p+1/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.9448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.354 g/mol  logS: -1.41253  SlogP: 0.1987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809978  Sterimol/B1: 2.34499  Sterimol/B2: 3.138  Sterimol/B3: 4.21605
  Sterimol/B4: 8.15463  Sterimol/L: 14.6725 
 
 Surface and Volume Properties
  Accessible surface: 526.394  Positive charged surface: 415.629  Negative charged surface: 110.765  Volume: 266.625
  Hydrophobic surface: 362.349  Hydrophilic surface: 164.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02645700
PUBCHEM-ZINC00252387