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CHEMBRIDGE-ZINC01195559

MMsINC code: MMs00685536

Type: Neutral
Formula: C25H18BrNO3
SMILES:   Brc1ccc(N2C(=O)C3C(C4c5c(cccc5)C3(c3c4cccc3)CO)C2=O)cc1
InChI:   InChI=1/C25H18BrNO3/c26-14-9-11-15(12-10-14)27-23(29)21-20-16-5-1-3-7-18(16)25(13-28,22(21)24(27)30)19-8-4-2-6-17(19)20/h1-12,20-22,28H,13H2/t20-,21-,22+,25+/m1/s1

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Potential Energy
Epot(MMFF94)=128.311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.327 g/mol  logS: -5.94516  SlogP: 3.9922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223179  Sterimol/B1: 2.79632  Sterimol/B2: 4.73501  Sterimol/B3: 4.89279
  Sterimol/B4: 6.4824  Sterimol/L: 17.3513 
 
 Surface and Volume Properties
  Accessible surface: 612.009  Positive charged surface: 308.074  Negative charged surface: 303.935  Volume: 382.875
  Hydrophobic surface: 523.003  Hydrophilic surface: 89.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.