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CHEMBRIDGE-ZINC03997925

 MMsINC code: MMs00758225
Type: Neutral
Formula: C18H18O3
SMILES:   O(C)c1cc(OC)ccc1C(=O)\C=C\c1ccc(cc1)C
InChI:   InChI=1/C18H18O3/c1-13-4-6-14(7-5-13)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)=100.793 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: 0.00632154  Sterimol/B1: 2.3786  Sterimol/B2: 2.51265  Sterimol/B3: 3.99877
  Sterimol/B4: 6.79269  Sterimol/L: 16.7418 
 
 Surface and Volume Properties
  Accessible surface: 559.013  Positive charged surface: 364.73  Negative charged surface: 194.283  Volume: 287.875
  Hydrophobic surface: 514.714  Hydrophilic surface: 44.299
 
 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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Ions/Tautomers related molecules


MMs00758226
CHEMBRIDGE-ZINC03997925