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ACROSORGANICS-ZINC03831050

 MMsINC code: MMs00015187
Type: Neutral
Formula: C8H18NO2+
SMILES:   O(C(C[N+](C)(C)C)C)C(=O)C
InChI:   InChI=1/C8H18NO2/c1-7(11-8(2)10)6-9(3,4)5/h7H,6H2,1-5H3/q+1/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.237 g/mol  logS: -0.10079  SlogP: 0.6442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21551  Sterimol/B1: 2.23635  Sterimol/B2: 2.89651  Sterimol/B3: 3.6499
  Sterimol/B4: 6.3847  Sterimol/L: 10.7904 
 
 Surface and Volume Properties
  Accessible surface: 372.098  Positive charged surface: 301.387  Negative charged surface: 70.7118  Volume: 176.25
  Hydrophobic surface: 270.265  Hydrophilic surface: 101.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.