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ACROSORGANICS-ZINC02572186

 MMsINC code: MMs00014689
Type: Ionized
Formula: C4H12NO2+
SMILES:   OC(C[NH2+]C)CO
InChI:   InChI=1/C4H11NO2/c1-5-2-4(7)3-6/h4-7H,2-3H2,1H3/p+1/t4-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.7749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 106.145 g/mol  logS: 1.07199  SlogP: -2.4672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103391  Sterimol/B1: 2.54683  Sterimol/B2: 2.76926  Sterimol/B3: 3.17546
  Sterimol/B4: 3.32477  Sterimol/L: 10.3769 
 
 Surface and Volume Properties
  Accessible surface: 293.06  Positive charged surface: 262.287  Negative charged surface: 30.7733  Volume: 112.75
  Hydrophobic surface: 153.248  Hydrophilic surface: 139.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00014688
ACROSORGANICS-ZINC02572186