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NCID-ZINC01732016

 MMsINC code: MMs02354780
Type: Ionized
Formula: C8H16NO2+
SMILES:   O(C(=O)C)C1CCCCC1[NH3+]
InChI:   InChI=1/C8H15NO2/c1-6(10)11-8-5-3-2-4-7(8)9/h7-8H,2-5,9H2,1H3/p+1/t7-,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.0385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.221 g/mol  logS: -0.62896  SlogP: 0.1026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119727  Sterimol/B1: 2.626  Sterimol/B2: 3.50857  Sterimol/B3: 3.93177
  Sterimol/B4: 4.6143  Sterimol/L: 11.3243 
 
 Surface and Volume Properties
  Accessible surface: 365.017  Positive charged surface: 285.452  Negative charged surface: 79.5657  Volume: 166.75
  Hydrophobic surface: 268.023  Hydrophilic surface: 96.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02354779
NCID-ZINC01732016