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NCID-ZINC01580744

 MMsINC code: MMs02238304
Type: Neutral
Formula: C28H16Br2O2
SMILES:   Brc1cc2c(cc1)C(c1c(cccc1)C2=O)C1c2c(cc(Br)cc2)C(=O)c2c1cccc2
InChI:   InChI=1/C28H16Br2O2/c29-15-9-11-19-23(13-15)27(31)21-7-3-1-5-17(21)25(19)26-18-6-2-4-8-22(18)28(32)24-14-16(30)10-12-20(24)26/h1-14,25-26H/t25-,26-/m1/s1

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Potential Energy
Epot(MMFF94)=192.132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 544.242 g/mol  logS: -10.1965  SlogP: 7.2644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782396  Sterimol/B1: 2.24198  Sterimol/B2: 3.87717  Sterimol/B3: 4.4106
  Sterimol/B4: 7.5157  Sterimol/L: 13.4999 
 
 Surface and Volume Properties
  Accessible surface: 642.874  Positive charged surface: 231.47  Negative charged surface: 411.404  Volume: 422.125
  Hydrophobic surface: 571.247  Hydrophilic surface: 71.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.