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ACROSORGANICS-ZINC03861776

 MMsINC code: MMs00016114
Type: Ionized
Formula: C5H14NO2+
SMILES:   OCC([NH3+])(CC)CO
InChI:   InChI=1/C5H13NO2/c1-2-5(6,3-7)4-8/h7-8H,2-4,6H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.4406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.172 g/mol  logS: 0.61859  SlogP: -1.6383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.378754  Sterimol/B1: 2.9705  Sterimol/B2: 3.11312  Sterimol/B3: 3.41876
  Sterimol/B4: 4.8331  Sterimol/L: 9.36541 
 
 Surface and Volume Properties
  Accessible surface: 306.266  Positive charged surface: 256.216  Negative charged surface: 50.0501  Volume: 128.625
  Hydrophobic surface: 149.96  Hydrophilic surface: 156.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00016113
ACROSORGANICS-ZINC03861776