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NCID-ZINC05461936

 MMsINC code: MMs02464062
Type: Neutral
Formula: C22H24BrNO6
SMILES:   Brc1c2c(C=3C(=CC(=O)C(OC)=CC=3)C(NC(=O)C)CC2)c(OC)c(OC)c1OC
InChI:   InChI=1/C22H24BrNO6/c1-11(25)24-15-8-6-13-18(12-7-9-17(27-2)16(26)10-14(12)15)20(28-3)22(30-5)21(29-4)19(13)23/h7,9-10,15H,6,8H2,1-5H3,(H,24,25)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=195.87 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.339 g/mol  logS: -5.26878  SlogP: 3.34857  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.244231  Sterimol/B1: 2.55602  Sterimol/B2: 4.36997  Sterimol/B3: 6.72944
  Sterimol/B4: 7.92368  Sterimol/L: 16.0561 
 
 Surface and Volume Properties
  Accessible surface: 625.253  Positive charged surface: 426.722  Negative charged surface: 198.531  Volume: 401.25
  Hydrophobic surface: 532.715  Hydrophilic surface: 92.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.