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IBS-ZINC05180272

 MMsINC code: MMs01927972
Type: Neutral
Formula: C21H15BrO3
SMILES:   Brc1cc2c(oc(C3=CC(Oc4c3cc3CCCc3c4)=O)c2C)cc1
InChI:   InChI=1/C21H15BrO3/c1-11-15-9-14(22)5-6-18(15)25-21(11)17-10-20(23)24-19-8-13-4-2-3-12(13)7-16(17)19/h5-10H,2-4H2,1H3

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Potential Energy
Epot(MMFF94)=80.9852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.252 g/mol  logS: -8.75862  SlogP: 5.16035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784535  Sterimol/B1: 2.36483  Sterimol/B2: 4.65048  Sterimol/B3: 5.16939
  Sterimol/B4: 6.65931  Sterimol/L: 16.2667 
 
 Surface and Volume Properties
  Accessible surface: 597.718  Positive charged surface: 299.241  Negative charged surface: 291.946  Volume: 329.375
  Hydrophobic surface: 523.812  Hydrophilic surface: 73.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.