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NCID-ZINC01601477

 MMsINC code: MMs02254383
Type: Ionized
Formula: C5H12NO+
SMILES:   O1CC([NH2+]CC1)C
InChI:   InChI=1/C5H11NO/c1-5-4-7-3-2-6-5/h5-6H,2-4H2,1H3/p+1/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.7578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.157 g/mol  logS: 0.04822  SlogP: -1.0315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192818  Sterimol/B1: 2.59412  Sterimol/B2: 3.08568  Sterimol/B3: 3.09761
  Sterimol/B4: 3.84344  Sterimol/L: 8.85604 
 
 Surface and Volume Properties
  Accessible surface: 276.791  Positive charged surface: 244.438  Negative charged surface: 32.3534  Volume: 113.125
  Hydrophobic surface: 203.211  Hydrophilic surface: 73.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02254382
NCID-ZINC01601477