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NCID-ZINC01732015

 MMsINC code: MMs02354778
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.0379 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: 0.119743  Sterimol/B1: 2.6256  Sterimol/B2: 3.50987  Sterimol/B3: 3.93172
  Sterimol/B4: 4.61383  Sterimol/L: 11.326 
 
 Surface and Volume Properties
  Accessible surface: 366.299  Positive charged surface: 287.039  Negative charged surface: 79.2597  Volume: 166.625
  Hydrophobic surface: 267.241  Hydrophilic surface: 99.058
 
 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:


MMs02354777
NCID-ZINC01732015