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ACROSORGANICS-ZINC01529511

 MMsINC code: MMs00008868
Type: Ionized
Formula: C7H17N2O2+
SMILES:   O=C([O-])C([NH3+])CCCC[NH2+]C
InChI:   InChI=1/C7H16N2O2/c1-9-5-3-2-4-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)/p+1/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.225 g/mol  logS: 0.13834  SlogP: -3.2897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545314  Sterimol/B1: 2.86247  Sterimol/B2: 2.95492  Sterimol/B3: 3.11452
  Sterimol/B4: 4.27257  Sterimol/L: 13.7807 
 
 Surface and Volume Properties
  Accessible surface: 390.143  Positive charged surface: 320.021  Negative charged surface: 70.1224  Volume: 170.875
  Hydrophobic surface: 186.744  Hydrophilic surface: 203.399
 
 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:


MMs00008867
ACROSORGANICS-ZINC01529511