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OTAVA-ZINC00941753

 MMsINC code: MMs02556855
Type: Neutral
Formula: C25H19BrN2O5
SMILES:   Brc1ccc(NC(=O)COC(=O)C(N2C(=O)c3c(cccc3)C2=O)Cc2ccccc2)cc1
InChI:   InChI=1/C25H19BrN2O5/c26-17-10-12-18(13-11-17)27-22(29)15-33-25(32)21(14-16-6-2-1-3-7-16)28-23(30)19-8-4-5-9-20(19)24(28)31/h1-13,21H,14-15H2,(H,27,29)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.34 g/mol  logS: -7.25909  SlogP: 3.83827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444907  Sterimol/B1: 2.60468  Sterimol/B2: 3.91865  Sterimol/B3: 4.0996
  Sterimol/B4: 9.45308  Sterimol/L: 20.8733 
 
 Surface and Volume Properties
  Accessible surface: 750.536  Positive charged surface: 358.824  Negative charged surface: 391.712  Volume: 425.5
  Hydrophobic surface: 622.887  Hydrophilic surface: 127.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.