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CHEMBLOCK-ZINC04342579

 MMsINC code: MMs00547484
Type: Ionized
Formula: C5H11N2O+
SMILES:   O=C1NCCCC1[NH3+]
InChI:   InChI=1/C5H10N2O/c6-4-2-1-3-7-5(4)8/h4H,1-3,6H2,(H,7,8)/p+1/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.156 g/mol  logS: 0.01754  SlogP: -1.4931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165189  Sterimol/B1: 2.57903  Sterimol/B2: 2.69642  Sterimol/B3: 3.05196
  Sterimol/B4: 5.13843  Sterimol/L: 8.60747 
 
 Surface and Volume Properties
  Accessible surface: 290.698  Positive charged surface: 242.125  Negative charged surface: 48.5728  Volume: 116.75
  Hydrophobic surface: 152.086  Hydrophilic surface: 138.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00547483
CHEMBLOCK-ZINC04342579