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NCID-ZINC01646465

 MMsINC code: MMs02287109
Type: Neutral
Formula: C8H17NO
SMILES:   O1CCN(CC1)CCCC
InChI:   InChI=1/C8H17NO/c1-2-3-4-9-5-7-10-8-6-9/h2-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.6363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -0.82411  SlogP: 1.1187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836066  Sterimol/B1: 2.71357  Sterimol/B2: 3.33744  Sterimol/B3: 3.58681
  Sterimol/B4: 4.0517  Sterimol/L: 12.0533 
 
 Surface and Volume Properties
  Accessible surface: 364.369  Positive charged surface: 317.2  Negative charged surface: 47.1694  Volume: 162.375
  Hydrophobic surface: 326.152  Hydrophilic surface: 38.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02287110
NCID-ZINC01646465