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MDPI-ZINC03845894

 MMsINC code: MMs02179288
Type: Neutral
Formula: C12H14O2
SMILES:   OC(=O)\C(=C(\C)/c1cc(ccc1)C)\C
InChI:   InChI=1/C12H14O2/c1-8-5-4-6-11(7-8)9(2)10(3)12(13)14/h4-7H,1-3H3,(H,13,14)/b10-9+

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Potential Energy
Epot(MMFF94)=48.0288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.242 g/mol  logS: -2.68137  SlogP: 2.87302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146694  Sterimol/B1: 2.63744  Sterimol/B2: 2.96803  Sterimol/B3: 4.40237
  Sterimol/B4: 4.97431  Sterimol/L: 12.5541 
 
 Surface and Volume Properties
  Accessible surface: 407.596  Positive charged surface: 254.925  Negative charged surface: 152.67  Volume: 197.875
  Hydrophobic surface: 323.67  Hydrophilic surface: 83.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02179289
MDPI-ZINC03845894