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PUBCHEM-ZINC06294176

 MMsINC code: MMs03661893
Type: Neutral
Formula: C17H18O2
SMILES:   O=C1C(C(=O)c2ccccc2)C(CC=C1C)C(C)=C
InChI:   InChI=1/C17H18O2/c1-11(2)14-10-9-12(3)16(18)15(14)17(19)13-7-5-4-6-8-13/h4-9,14-15H,1,10H2,2-3H3/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.329 g/mol  logS: -3.85461  SlogP: 3.5969  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.175398  Sterimol/B1: 2.13555  Sterimol/B2: 3.30662  Sterimol/B3: 3.97667
  Sterimol/B4: 8.95414  Sterimol/L: 12.7475 
 
 Surface and Volume Properties
  Accessible surface: 483.763  Positive charged surface: 280.41  Negative charged surface: 203.353  Volume: 265.75
  Hydrophobic surface: 404.512  Hydrophilic surface: 79.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03661894
PUBCHEM-ZINC06294176