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MDPI-ZINC03852390

 MMsINC code: MMs02183842
Type: Neutral
Formula: C11H14O
SMILES:   OC(CCC=C)(CCC#C)C#C
InChI:   InChI=1/C11H14O/c1-4-7-9-11(12,6-3)10-8-5-2/h1,3,5,12H,2,7-10H2/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.6966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.232 g/mol  logS: -2.51581  SlogP: 1.73032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979545  Sterimol/B1: 2.35837  Sterimol/B2: 3.28128  Sterimol/B3: 3.38511
  Sterimol/B4: 6.01869  Sterimol/L: 14.0927 
 
 Surface and Volume Properties
  Accessible surface: 416.08  Positive charged surface: 217.952  Negative charged surface: 198.128  Volume: 192
  Hydrophobic surface: 313.304  Hydrophilic surface: 102.776
 
 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.