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ACDBLOCKS-ZINC02599117

 MMsINC code: MMs00001198
Type: Ionized
Formula: C10H24NO+
SMILES:   OCC([NH3+])(CCCC)CCCC
InChI:   InChI=1/C10H23NO/c1-3-5-7-10(11,9-12)8-6-4-2/h12H,3-9,11H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.1359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.308 g/mol  logS: -2.17381  SlogP: 1.3398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100322  Sterimol/B1: 3.05264  Sterimol/B2: 3.05996  Sterimol/B3: 3.74308
  Sterimol/B4: 4.60877  Sterimol/L: 14.8177 
 
 Surface and Volume Properties
  Accessible surface: 441.259  Positive charged surface: 365.696  Negative charged surface: 75.5632  Volume: 210.75
  Hydrophobic surface: 307.066  Hydrophilic surface: 134.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00001197
ACDBLOCKS-ZINC02599117