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IBS-ZINC01867704

 MMsINC code: MMs01779207
Type: Neutral
Formula: C10H16O
SMILES:   O=C/1CCC\C\1=C/CCCC
InChI:   InChI=1/C10H16O/c1-2-3-4-6-9-7-5-8-10(9)11/h6H,2-5,7-8H2,1H3/b9-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.7097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.237 g/mol  logS: -2.41822  SlogP: 2.856  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0816593  Sterimol/B1: 2.57844  Sterimol/B2: 3.19713  Sterimol/B3: 4.07908
  Sterimol/B4: 4.35883  Sterimol/L: 12.8804 
 
 Surface and Volume Properties
  Accessible surface: 387.001  Positive charged surface: 275.998  Negative charged surface: 111.003  Volume: 174.5
  Hydrophobic surface: 308.267  Hydrophilic surface: 78.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.