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CHEMBRIDGE-ZINC02145233

 MMsINC code: MMs00703073
Type: Neutral
Formula: C24H21BrO3
SMILES:   Brc1cc2c3-c4oc(cc4C(CCc3oc2cc1)(C)c1ccccc1OC)C
InChI:   InChI=1/C24H21BrO3/c1-14-12-18-23(27-14)22-16-13-15(25)8-9-19(16)28-21(22)10-11-24(18,2)17-6-4-5-7-20(17)26-3/h4-9,12-13H,10-11H2,1-3H3/t24-/m0/s1

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Potential Energy
Epot(MMFF94)=151.177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.333 g/mol  logS: -9.00947  SlogP: 7.02449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2424  Sterimol/B1: 2.2954  Sterimol/B2: 2.57066  Sterimol/B3: 7.05425
  Sterimol/B4: 8.23319  Sterimol/L: 15.4947 
 
 Surface and Volume Properties
  Accessible surface: 631.983  Positive charged surface: 352.298  Negative charged surface: 276.229  Volume: 375.375
  Hydrophobic surface: 601.166  Hydrophilic surface: 30.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.