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NCID-ZINC01575477

 MMsINC code: MMs02234309
Type: Neutral
Formula: C17H23BrN2O4
SMILES:   BrC(CC(C)C)C(=O)NCC(=O)NC(Cc1ccccc1)C(O)=O
InChI:   InChI=1/C17H23BrN2O4/c1-11(2)8-13(18)16(22)19-10-15(21)20-14(17(23)24)9-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)/t13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.285 g/mol  logS: -4.41384  SlogP: 2.14417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559547  Sterimol/B1: 2.87762  Sterimol/B2: 4.38874  Sterimol/B3: 5.26397
  Sterimol/B4: 6.41344  Sterimol/L: 17.4355 
 
 Surface and Volume Properties
  Accessible surface: 651.717  Positive charged surface: 359.668  Negative charged surface: 292.049  Volume: 346
  Hydrophobic surface: 370.408  Hydrophilic surface: 281.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules


MMs02234310
NCID-ZINC01575477