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NCID-ZINC01607710

 MMsINC code: MMs02259390
Type: Neutral
Formula: C19H20O5
SMILES:   O1c2c(cc3OCOc3c2)C(CC1(OC)C)c1ccc(OC)cc1
InChI:   InChI=1/C19H20O5/c1-19(21-3)10-15(12-4-6-13(20-2)7-5-12)14-8-17-18(23-11-22-17)9-16(14)24-19/h4-9,15H,10-11H2,1-3H3/t15-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.364 g/mol  logS: -3.99465  SlogP: 3.7009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139383  Sterimol/B1: 2.45873  Sterimol/B2: 2.47708  Sterimol/B3: 5.42549
  Sterimol/B4: 10.2562  Sterimol/L: 14.8389 
 
 Surface and Volume Properties
  Accessible surface: 559.447  Positive charged surface: 417.043  Negative charged surface: 142.404  Volume: 310
  Hydrophobic surface: 466.792  Hydrophilic surface: 92.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.