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ACROSORGANICS-ZINC01682062

 MMsINC code: MMs00010808
Type: Neutral
Formula: C8H17NO
SMILES:   OCCN1CCCCCC1
InChI:   InChI=1/C8H17NO/c10-8-7-9-5-3-1-2-4-6-9/h10H,1-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.4393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -0.24181  SlogP: 0.8547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178045  Sterimol/B1: 2.46336  Sterimol/B2: 2.96783  Sterimol/B3: 3.6467
  Sterimol/B4: 4.88931  Sterimol/L: 10.2235 
 
 Surface and Volume Properties
  Accessible surface: 342.087  Positive charged surface: 300.911  Negative charged surface: 41.1763  Volume: 160.125
  Hydrophobic surface: 302.603  Hydrophilic surface: 39.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00010809
ACROSORGANICS-ZINC01682062