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PUBCHEM-ZINC04202839

 MMsINC code: MMs03099103
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+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.2037 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: 0.211813  Sterimol/B1: 2.71349  Sterimol/B2: 3.43115  Sterimol/B3: 3.5525
  Sterimol/B4: 4.7379  Sterimol/L: 9.75183 
 
 Surface and Volume Properties
  Accessible surface: 336.829  Positive charged surface: 276.859  Negative charged surface: 59.9698  Volume: 159.25
  Hydrophobic surface: 239.237  Hydrophilic surface: 97.592
 
 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


MMs03099104
PUBCHEM-ZINC04202839