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ACROSORGANICS-ZINC02562465

 MMsINC code: MMs00014370
Type: Ionized
Formula: C4H12NO2+
SMILES:   OC(C([NH3+])CO)C
InChI:   InChI=1/C4H11NO2/c1-3(7)4(5)2-6/h3-4,6-7H,2,5H2,1H3/p+1/t3-,4-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.9421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 106.145 g/mol  logS: 0.82036  SlogP: -2.03  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235407  Sterimol/B1: 2.57768  Sterimol/B2: 3.20656  Sterimol/B3: 3.41232
  Sterimol/B4: 3.75724  Sterimol/L: 9.40562 
 
 Surface and Volume Properties
  Accessible surface: 286.066  Positive charged surface: 239.725  Negative charged surface: 46.3414  Volume: 110.125
  Hydrophobic surface: 129.485  Hydrophilic surface: 156.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00014369
ACROSORGANICS-ZINC02562465