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CHEMDIV-ZINC05235604

 MMsINC code: MMs00995471
Type: Neutral
Formula: C23H22O4
SMILES:   O1c2c(cc3c(occ3-c3cc(OC)ccc3)c2C)C(C)=C(C(C)C)C1=O
InChI:   InChI=1/C23H22O4/c1-12(2)20-13(3)17-10-18-19(15-7-6-8-16(9-15)25-5)11-26-21(18)14(4)22(17)27-23(20)24/h6-12H,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.425 g/mol  logS: -8.23135  SlogP: 5.76532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499797  Sterimol/B1: 2.0267  Sterimol/B2: 3.5541  Sterimol/B3: 3.86632
  Sterimol/B4: 8.52952  Sterimol/L: 17.4549 
 
 Surface and Volume Properties
  Accessible surface: 627.14  Positive charged surface: 399.275  Negative charged surface: 222.87  Volume: 353.875
  Hydrophobic surface: 534.163  Hydrophilic surface: 92.977
 
 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.