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IFLAB-ZINC00125020

 MMsINC code: MMs01974459
Type: Neutral
Formula: C18H18O5
SMILES:   O1CCOc2c1cc(cc2)CC(=O)c1ccc(OC)c(C)c1O
InChI:   InChI=1/C18H18O5/c1-11-15(21-2)6-4-13(18(11)20)14(19)9-12-3-5-16-17(10-12)23-8-7-22-16/h3-6,10,20H,7-9H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.337 g/mol  logS: -3.61766  SlogP: 2.90579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551062  Sterimol/B1: 2.3171  Sterimol/B2: 3.8199  Sterimol/B3: 4.3001
  Sterimol/B4: 6.09737  Sterimol/L: 18.2348 
 
 Surface and Volume Properties
  Accessible surface: 558.078  Positive charged surface: 412.542  Negative charged surface: 145.536  Volume: 296.5
  Hydrophobic surface: 478.526  Hydrophilic surface: 79.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.