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ACROSORGANICS-ZINC02004611

 MMsINC code: MMs00012283
Type: Ionized
Formula: C3H10NO+
SMILES:   OCC([NH3+])C
InChI:   InChI=1/C3H9NO/c1-3(4)2-5/h3,5H,2,4H2,1H3/p+1/t3-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.08176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 76.119 g/mol  logS: 0.61782  SlogP: -1.3909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.35269  Sterimol/B1: 2.49988  Sterimol/B2: 2.54946  Sterimol/B3: 3.29414
  Sterimol/B4: 4.30501  Sterimol/L: 7.57874 
 
 Surface and Volume Properties
  Accessible surface: 249.854  Positive charged surface: 217.743  Negative charged surface: 32.1112  Volume: 87.5
  Hydrophobic surface: 122.001  Hydrophilic surface: 127.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00012282
ACROSORGANICS-ZINC02004611