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FRINTON-ZINC02168757

 MMsINC code: MMs01727994
Type: Neutral
Formula: C8H19NO
SMILES:   OCCNCCCCCC
InChI:   InChI=1/C8H19NO/c1-2-3-4-5-6-9-7-8-10/h9-10H,2-8H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.14823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.246 g/mol  logS: -1.22958  SlogP: 1.1486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407121  Sterimol/B1: 2.58676  Sterimol/B2: 2.59113  Sterimol/B3: 2.69239
  Sterimol/B4: 3.38236  Sterimol/L: 14.6503 
 
 Surface and Volume Properties
  Accessible surface: 408.189  Positive charged surface: 346.477  Negative charged surface: 61.7114  Volume: 174.5
  Hydrophobic surface: 314.912  Hydrophilic surface: 93.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01727995
FRINTON-ZINC02168757