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CHEMSTAR-ZINC02079038

 MMsINC code: MMs01080118
Type: Neutral
Formula: C21H16BrNO4
SMILES:   BrC12C3C(C(c4c1cccc4)c1c2cccc1)C(=O)N(CCC(O)=O)C3=O
InChI:   InChI=1/C21H16BrNO4/c22-21-13-7-3-1-5-11(13)16(12-6-2-4-8-14(12)21)17-18(21)20(27)23(19(17)26)10-9-15(24)25/h1-8,16-18H,9-10H2,(H,24,25)/t16-,17-,18-,21-/m0/s1

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Potential Energy
Epot(MMFF94)=116.731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.266 g/mol  logS: -4.39415  SlogP: 3.1714  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.173125  Sterimol/B1: 2.28634  Sterimol/B2: 3.41397  Sterimol/B3: 6.12586
  Sterimol/B4: 8.79531  Sterimol/L: 14.8971 
 
 Surface and Volume Properties
  Accessible surface: 583.2  Positive charged surface: 289.205  Negative charged surface: 293.995  Volume: 339.25
  Hydrophobic surface: 363.752  Hydrophilic surface: 219.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01080119
CHEMSTAR-ZINC02079038