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ASINEX-ZINC04243071

 MMsINC code: MMs00321414
Type: Ionized
Formula: C5H14NO2+
SMILES:   O(CC(O)C[NH3+])CC
InChI:   InChI=1/C5H13NO2/c1-2-8-4-5(7)3-6/h5,7H,2-4,6H2,1H3/p+1/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.4396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.172 g/mol  logS: 0.47518  SlogP: -1.3743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651637  Sterimol/B1: 2.60209  Sterimol/B2: 2.70296  Sterimol/B3: 2.78218
  Sterimol/B4: 3.55839  Sterimol/L: 11.7014 
 
 Surface and Volume Properties
  Accessible surface: 331.627  Positive charged surface: 291.087  Negative charged surface: 40.54  Volume: 132.625
  Hydrophobic surface: 194.889  Hydrophilic surface: 136.738
 
 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:


MMs00321413
ASINEX-ZINC04243071