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TYGER-ZINC02525330

 MMsINC code: MMs03950255
Type: Neutral
Formula: C8H17NO
SMILES:   OCC1CCCCCC1N
InChI:   InChI=1/C8H17NO/c9-8-5-3-1-2-4-7(8)6-10/h7-8,10H,1-6,9H2/t7-,8+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -0.94028  SlogP: 0.8863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211672  Sterimol/B1: 2.67264  Sterimol/B2: 3.48711  Sterimol/B3: 3.5391
  Sterimol/B4: 4.76518  Sterimol/L: 9.70859 
 
 Surface and Volume Properties
  Accessible surface: 334.803  Positive charged surface: 274.823  Negative charged surface: 59.9802  Volume: 156.75
  Hydrophobic surface: 238.108  Hydrophilic surface: 96.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03950256
TYGER-ZINC02525330