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NCID-ZINC04748462

 MMsINC code: MMs02400379
Type: Ionized
Formula: C5H12NO+
SMILES:   O1CC[NH2+]CC1C
InChI:   InChI=1/C5H11NO/c1-5-4-6-2-3-7-5/h5-6H,2-4H2,1H3/p+1/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5849 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: 0.187167  Sterimol/B1: 2.77703  Sterimol/B2: 3.00854  Sterimol/B3: 3.4765
  Sterimol/B4: 3.70922  Sterimol/L: 8.83848 
 
 Surface and Volume Properties
  Accessible surface: 283.757  Positive charged surface: 253.549  Negative charged surface: 30.2077  Volume: 114.125
  Hydrophobic surface: 197.88  Hydrophilic surface: 85.877
 
 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:


MMs02400378
NCID-ZINC04748462