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PUBCHEM-ZINC05132142

 MMsINC code: MMs03207103
Type: Neutral
Formula: C17H18O2
SMILES:   OC(=O)\C=C(\C=C\C=C(\C=C/c1ccccc1)/C)/C
InChI:   InChI=1/C17H18O2/c1-14(7-6-8-15(2)13-17(18)19)11-12-16-9-4-3-5-10-16/h3-13H,1-2H3,(H,18,19)/b8-6+,12-11-,14-7-,15-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.329 g/mol  logS: -5.91906  SlogP: 4.2332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140343  Sterimol/B1: 2.52297  Sterimol/B2: 4.02199  Sterimol/B3: 4.3987
  Sterimol/B4: 5.8666  Sterimol/L: 15.264 
 
 Surface and Volume Properties
  Accessible surface: 514.591  Positive charged surface: 295.987  Negative charged surface: 218.604  Volume: 267.875
  Hydrophobic surface: 421.844  Hydrophilic surface: 92.747
 
 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


MMs03207104
PUBCHEM-ZINC05132142