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ACROSORGANICS-ZINC02237183

 MMsINC code: MMs00013196
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4227 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: 0.142544  Sterimol/B1: 2.77454  Sterimol/B2: 2.97327  Sterimol/B3: 3.11097
  Sterimol/B4: 3.95985  Sterimol/L: 9.38307 
 
 Surface and Volume Properties
  Accessible surface: 286.441  Positive charged surface: 238.477  Negative charged surface: 47.9642  Volume: 110.75
  Hydrophobic surface: 125.772  Hydrophilic surface: 160.669
 
 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:


MMs00013195
ACROSORGANICS-ZINC02237183