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CHEMDIV-ZINC04919137

 MMsINC code: MMs00967113
Type: Neutral
Formula: C23H24O5
SMILES:   O(C)c1cc(ccc1)C=1CC(C(C(OCC)=O)C(=O)C=1)c1ccc(OC)cc1
InChI:   InChI=1/C23H24O5/c1-4-28-23(25)22-20(15-8-10-18(26-2)11-9-15)13-17(14-21(22)24)16-6-5-7-19(12-16)27-3/h5-12,14,20,22H,4,13H2,1-3H3/t20-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.44 g/mol  logS: -4.84596  SlogP: 4.0231  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0927544  Sterimol/B1: 1.99428  Sterimol/B2: 2.99839  Sterimol/B3: 5.34417
  Sterimol/B4: 10.053  Sterimol/L: 18.3468 
 
 Surface and Volume Properties
  Accessible surface: 672.268  Positive charged surface: 466.041  Negative charged surface: 206.227  Volume: 370.25
  Hydrophobic surface: 576.79  Hydrophilic surface: 95.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.