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ASINEX-ZINC04992749

 MMsINC code: MMs00424923
Type: Ionized
Formula: C5H12NO+
SMILES:   OCC1CC[NH2+]C1
InChI:   InChI=1/C5H11NO/c7-4-5-1-2-6-3-5/h5-7H,1-4H2/p+1/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.87827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.157 g/mol  logS: 0.44251  SlogP: -1.438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171306  Sterimol/B1: 2.44905  Sterimol/B2: 2.56171  Sterimol/B3: 3.10416
  Sterimol/B4: 4.70482  Sterimol/L: 9.01265 
 
 Surface and Volume Properties
  Accessible surface: 283.663  Positive charged surface: 259.116  Negative charged surface: 24.5463  Volume: 113.375
  Hydrophobic surface: 173.947  Hydrophilic surface: 109.716
 
 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:


MMs00424922
ASINEX-ZINC04992749