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ACROSORGANICS-ZINC01587812

 MMsINC code: MMs00009630
Type: Ionized
Formula: C4H12NO+
SMILES:   OCC([NH3+])CC
InChI:   InChI=1/C4H11NO/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H3/p+1/t4-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.12699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 90.146 g/mol  logS: 0.41605  SlogP: -1.0008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151533  Sterimol/B1: 2.78808  Sterimol/B2: 2.97001  Sterimol/B3: 3.19013
  Sterimol/B4: 3.40755  Sterimol/L: 9.37833 
 
 Surface and Volume Properties
  Accessible surface: 274.723  Positive charged surface: 234.279  Negative charged surface: 40.4439  Volume: 104.5
  Hydrophobic surface: 153.012  Hydrophilic surface: 121.711
 
 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:


MMs00009629
ACROSORGANICS-ZINC01587812