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MDPI-ZINC04273575

 MMsINC code: MMs02186714
Type: Neutral
Formula: C12H14O
SMILES:   O=C(\C=C(/Cc1ccccc1)\C)C
InChI:   InChI=1/C12H14O/c1-10(8-11(2)13)9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3/b10-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.243 g/mol  logS: -2.90829  SlogP: 2.76437  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118986  Sterimol/B1: 2.17911  Sterimol/B2: 2.70333  Sterimol/B3: 4.07846
  Sterimol/B4: 6.28464  Sterimol/L: 12.3942 
 
 Surface and Volume Properties
  Accessible surface: 402.896  Positive charged surface: 244.214  Negative charged surface: 158.683  Volume: 190.25
  Hydrophobic surface: 371.594  Hydrophilic surface: 31.302
 
 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.