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NCID-ZINC02032022

 MMsINC code: MMs02378569
Type: Neutral
Formula: C13H24O
SMILES:   OC1CCCCCCCCCCC1=C
InChI:   InChI=1/C13H24O/c1-12-10-8-6-4-2-3-5-7-9-11-13(12)14/h13-14H,1-11H2/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.334 g/mol  logS: -3.93466  SlogP: 3.8181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228363  Sterimol/B1: 2.097  Sterimol/B2: 4.16774  Sterimol/B3: 4.40351
  Sterimol/B4: 5.72701  Sterimol/L: 10.592 
 
 Surface and Volume Properties
  Accessible surface: 411.014  Positive charged surface: 304.215  Negative charged surface: 106.799  Volume: 229.875
  Hydrophobic surface: 340.191  Hydrophilic surface: 70.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.