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ENAMINE-ZINC00728024

 MMsINC code: MMs01235535
Type: Neutral
Formula: C19H23BrO4
SMILES:   Brc1cc2oc(C(C)(C)C)c(c2cc1OCC(C)=C)C(OCC)=O
InChI:   InChI=1/C19H23BrO4/c1-7-22-18(21)16-12-8-15(23-10-11(2)3)13(20)9-14(12)24-17(16)19(4,5)6/h8-9H,2,7,10H2,1,3-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.293 g/mol  logS: -6.1118  SlogP: 5.6244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601352  Sterimol/B1: 2.21774  Sterimol/B2: 2.51634  Sterimol/B3: 4.8897
  Sterimol/B4: 10.7104  Sterimol/L: 15.8461 
 
 Surface and Volume Properties
  Accessible surface: 633.755  Positive charged surface: 357.845  Negative charged surface: 270.94  Volume: 350.625
  Hydrophobic surface: 491.248  Hydrophilic surface: 142.507
 
 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.