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PUBCHEM-ZINC02976076

 MMsINC code: MMs02971125
Type: Neutral
Formula: C24H28BrNO4
SMILES:   Brc1ccc(cc1)C(=O)COC(=O)C(NC(=O)c1ccc(cc1)C(C)(C)C)C(C)C
InChI:   InChI=1/C24H28BrNO4/c1-15(2)21(23(29)30-14-20(27)16-8-12-19(25)13-9-16)26-22(28)17-6-10-18(11-7-17)24(3,4)5/h6-13,15,21H,14H2,1-5H3,(H,26,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.395 g/mol  logS: -7.87915  SlogP: 4.9271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349514  Sterimol/B1: 2.20181  Sterimol/B2: 3.93051  Sterimol/B3: 5.41397
  Sterimol/B4: 7.43424  Sterimol/L: 22.8081 
 
 Surface and Volume Properties
  Accessible surface: 751.778  Positive charged surface: 397.409  Negative charged surface: 354.369  Volume: 428.625
  Hydrophobic surface: 575.404  Hydrophilic surface: 176.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.