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PUBCHEM-ZINC04202629

 MMsINC code: MMs03098930
Type: Ionized
Formula: C5H12NO2+
SMILES:   O1CC[NH2+]CC1CO
InChI:   InChI=1/C5H11NO2/c7-4-5-3-6-1-2-8-5/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)=39.3812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.156 g/mol  logS: 0.57797  SlogP: -2.0591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166897  Sterimol/B1: 2.56783  Sterimol/B2: 3.20561  Sterimol/B3: 3.53326
  Sterimol/B4: 3.98945  Sterimol/L: 9.29219 
 
 Surface and Volume Properties
  Accessible surface: 296.121  Positive charged surface: 264.942  Negative charged surface: 31.179  Volume: 121.25
  Hydrophobic surface: 186.811  Hydrophilic surface: 109.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03098929
PUBCHEM-ZINC04202629