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APOLLO-ZINC04252588

 MMsINC code: MMs00057073
Type: Neutral
Formula: C17H16O4
SMILES:   O(C)c1cc(O)c(cc1)C(=O)\C=C\c1ccc(OC)cc1
InChI:   InChI=1/C17H16O4/c1-20-13-6-3-12(4-7-13)5-10-16(18)15-9-8-14(21-2)11-17(15)19/h3-11,19H,1-2H3/b10-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.311 g/mol  logS: -3.70232  SlogP: 3.3055  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00558086  Sterimol/B1: 2.32166  Sterimol/B2: 2.37914  Sterimol/B3: 2.41337
  Sterimol/B4: 7.05033  Sterimol/L: 16.959 
 
 Surface and Volume Properties
  Accessible surface: 541.337  Positive charged surface: 351.165  Negative charged surface: 190.172  Volume: 276.625
  Hydrophobic surface: 448.725  Hydrophilic surface: 92.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.