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APOLLO-ZINC04277218

 MMsINC code: MMs00057635
Type: Neutral
Formula: C16H21BrN2O6
SMILES:   Br\C=C\C1=CN(C2OC(COC(=O)C(C)(C)C)C(O)C2)C(=O)NC1=O
InChI:   InChI=1/C16H21BrN2O6/c1-16(2,3)14(22)24-8-11-10(20)6-12(25-11)19-7-9(4-5-17)13(21)18-15(19)23/h4-5,7,10-12,20H,6,8H2,1-3H3,(H,18,21,23)/b5-4+/t10-,11+,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.256 g/mol  logS: -2.87503  SlogP: 1.5048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889811  Sterimol/B1: 3.43231  Sterimol/B2: 3.94128  Sterimol/B3: 4.53262
  Sterimol/B4: 7.47108  Sterimol/L: 18.1093 
 
 Surface and Volume Properties
  Accessible surface: 639.569  Positive charged surface: 352.928  Negative charged surface: 286.641  Volume: 338.625
  Hydrophobic surface: 412.228  Hydrophilic surface: 227.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.