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IFLAB-ZINC03864987

 MMsINC code: MMs02005546
Type: Neutral
Formula: C21H21BrN2O4
SMILES:   Brc1ccc(cc1)C1=NN(C(=O)CCCC(O)=O)C(C1)c1ccccc1OC
InChI:   InChI=1/C21H21BrN2O4/c1-28-19-6-3-2-5-16(19)18-13-17(14-9-11-15(22)12-10-14)23-24(18)20(25)7-4-8-21(26)27/h2-3,5-6,9-12,18H,4,7-8,13H2,1H3,(H,26,27)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=88.2055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.313 g/mol  logS: -4.86394  SlogP: 4.4858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102728  Sterimol/B1: 2.33946  Sterimol/B2: 2.44028  Sterimol/B3: 6.07765
  Sterimol/B4: 13.0617  Sterimol/L: 16.7161 
 
 Surface and Volume Properties
  Accessible surface: 697.136  Positive charged surface: 400.965  Negative charged surface: 296.171  Volume: 380.25
  Hydrophobic surface: 562.418  Hydrophilic surface: 134.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02005547
IFLAB-ZINC03864987