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NCID-ZINC01690958

 MMsINC code: MMs02323138
Type: Neutral
Formula: C8H12O
SMILES:   O=C/1CCCC\C\1=C\C
InChI:   InChI=1/C8H12O/c1-2-7-5-3-4-6-8(7)9/h2H,3-6H2,1H3/b7-2-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.183 g/mol  logS: -1.38778  SlogP: 2.0758  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.130499  Sterimol/B1: 2.76717  Sterimol/B2: 3.1061  Sterimol/B3: 3.6936
  Sterimol/B4: 4.11957  Sterimol/L: 9.91704 
 
 Surface and Volume Properties
  Accessible surface: 311.919  Positive charged surface: 213.46  Negative charged surface: 98.459  Volume: 137.875
  Hydrophobic surface: 266.352  Hydrophilic surface: 45.567
 
 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.