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NCID-ZINC01672446

 MMsINC code: MMs02308497
Type: Ionized
Formula: C12H25N2O2+
SMILES:   O=C([O-])C([NH3+])CCCC[NH2+]C1CCCCC1
InChI:   InChI=1/C12H24N2O2/c13-11(12(15)16)8-4-5-9-14-10-6-2-1-3-7-10/h10-11,14H,1-9,13H2,(H,15,16)/p+1/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.6127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.344 g/mol  logS: -1.3328  SlogP: -1.5868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03577  Sterimol/B1: 2.58227  Sterimol/B2: 3.2271  Sterimol/B3: 3.5113
  Sterimol/B4: 4.36906  Sterimol/L: 16.8319 
 
 Surface and Volume Properties
  Accessible surface: 500.05  Positive charged surface: 395.198  Negative charged surface: 104.852  Volume: 246.5
  Hydrophobic surface: 334.164  Hydrophilic surface: 165.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 2
  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:


MMs02308496
NCID-ZINC01672446