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IBS-ZINC01463678

 MMsINC code: MMs01769552
Type: Neutral
Formula: C20H25BrO4
SMILES:   Brc1cc2oc(C(C)(C)C)c(c2cc1OCC=C(C)C)C(OCC)=O
InChI:   InChI=1/C20H25BrO4/c1-7-23-19(22)17-13-10-16(24-9-8-12(2)3)14(21)11-15(13)25-18(17)20(4,5)6/h8,10-11H,7,9H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.32 g/mol  logS: -6.75565  SlogP: 6.0145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523403  Sterimol/B1: 2.50384  Sterimol/B2: 2.5906  Sterimol/B3: 4.48906
  Sterimol/B4: 11.3161  Sterimol/L: 16.8392 
 
 Surface and Volume Properties
  Accessible surface: 676.923  Positive charged surface: 391.47  Negative charged surface: 280.07  Volume: 368.875
  Hydrophobic surface: 552.742  Hydrophilic surface: 124.181
 
 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.