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PUBCHEM-ZINC03600648

 MMsINC code: MMs03018789
Type: Neutral
Formula: C18H16O2
SMILES:   OC(=O)CC=C1c2c(CCc3c1cccc3)cccc2
InChI:   InChI=1/C18H16O2/c19-18(20)12-11-17-15-7-3-1-5-13(15)9-10-14-6-2-4-8-16(14)17/h1-8,11H,9-10,12H2,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.324 g/mol  logS: -4.36531  SlogP: 3.50883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.280798  Sterimol/B1: 3.37089  Sterimol/B2: 4.38751  Sterimol/B3: 4.49862
  Sterimol/B4: 5.79202  Sterimol/L: 12.2638 
 
 Surface and Volume Properties
  Accessible surface: 485.346  Positive charged surface: 287.616  Negative charged surface: 197.73  Volume: 265.75
  Hydrophobic surface: 384.528  Hydrophilic surface: 100.818
 
 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


MMs03018790
PUBCHEM-ZINC03600648