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CHEMBRIDGE-ZINC00095339

 MMsINC code: MMs00587543
Type: Neutral
Formula: C21H18O4
SMILES:   O1c2c(cc3c(occ3-c3ccc(OC)cc3)c2C)C(=CC1=O)CC
InChI:   InChI=1/C21H18O4/c1-4-13-9-19(22)25-21-12(2)20-17(10-16(13)21)18(11-24-20)14-5-7-15(23-3)8-6-14/h5-11H,4H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.371 g/mol  logS: -7.69918  SlogP: 5.12922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586962  Sterimol/B1: 2.09177  Sterimol/B2: 2.2854  Sterimol/B3: 4.44881
  Sterimol/B4: 8.82857  Sterimol/L: 16.5449 
 
 Surface and Volume Properties
  Accessible surface: 584.986  Positive charged surface: 358.152  Negative charged surface: 221.361  Volume: 320.5
  Hydrophobic surface: 482.361  Hydrophilic surface: 102.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.