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CHEMBRIDGE-ZINC04010115

 MMsINC code: MMs00758824
Type: Tautomer
Formula: C18H18O3
SMILES:   O(C)c1cc(OC)ccc1C(=O)\C=C/c1ccccc1C
InChI:   InChI=1/C18H18O3/c1-13-6-4-5-7-14(13)8-11-17(19)16-10-9-15(20-2)12-18(16)21-3/h4-12H,1-3H3/b11-8-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.339 g/mol  logS: -4.53819  SlogP: 3.90832  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.051464  Sterimol/B1: 2.31751  Sterimol/B2: 2.644  Sterimol/B3: 4.66629
  Sterimol/B4: 7.24002  Sterimol/L: 16.0295 
 
 Surface and Volume Properties
  Accessible surface: 536.198  Positive charged surface: 374.883  Negative charged surface: 161.315  Volume: 285.375
  Hydrophobic surface: 512.309  Hydrophilic surface: 23.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00758823
CHEMBRIDGE-ZINC04010115