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IBS-ZINC02289127

 MMsINC code: MMs01824588
Type: Neutral
Formula: C12H23NO
SMILES:   OCC#CCN(CCCC)CCCC
InChI:   InChI=1/C12H23NO/c1-3-5-9-13(10-6-4-2)11-7-8-12-14/h14H,3-6,9-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.322 g/mol  logS: -2.30253  SlogP: 1.88431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116152  Sterimol/B1: 2.38123  Sterimol/B2: 3.17026  Sterimol/B3: 3.51335
  Sterimol/B4: 8.57676  Sterimol/L: 14.1114 
 
 Surface and Volume Properties
  Accessible surface: 500.58  Positive charged surface: 380.637  Negative charged surface: 119.943  Volume: 234.625
  Hydrophobic surface: 342.158  Hydrophilic surface: 158.422
 
 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


MMs01824589
IBS-ZINC02289127