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CHEMDIV-ZINC05235602

 MMsINC code: MMs00995470
Type: Neutral
Formula: C23H22O4
SMILES:   O1c2c(cc3c(occ3-c3ccc(OC)cc3)c2C)C(C)=C(C(C)C)C1=O
InChI:   InChI=1/C23H22O4/c1-12(2)20-13(3)17-10-18-19(15-6-8-16(25-5)9-7-15)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)=110.217 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: 0.0478896  Sterimol/B1: 2.87208  Sterimol/B2: 3.5089  Sterimol/B3: 3.71763
  Sterimol/B4: 8.47255  Sterimol/L: 16.2137 
 
 Surface and Volume Properties
  Accessible surface: 626.516  Positive charged surface: 399.935  Negative charged surface: 221.586  Volume: 355.5
  Hydrophobic surface: 533.984  Hydrophilic surface: 92.532
 
 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.