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ACROSORGANICS-ZINC04658593

 MMsINC code: MMs00018451
Type: Ionized
Formula: C3H10NO2+
SMILES:   OC(C[NH3+])CO
InChI:   InChI=1/C3H9NO2/c4-1-3(6)2-5/h3,5-6H,1-2,4H2/p+1/t3-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.9421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 92.118 g/mol  logS: 1.14757  SlogP: -2.4185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1285  Sterimol/B1: 2.32169  Sterimol/B2: 2.58634  Sterimol/B3: 2.93597
  Sterimol/B4: 3.90838  Sterimol/L: 8.98175 
 
 Surface and Volume Properties
  Accessible surface: 262.694  Positive charged surface: 231.081  Negative charged surface: 31.6133  Volume: 93.875
  Hydrophobic surface: 102.343  Hydrophilic surface: 160.351
 
 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:


MMs00018450
ACROSORGANICS-ZINC04658593