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PUBCHEM-ZINC05558849

 MMsINC code: MMs03306767
Type: Neutral
Formula: C16H13BrN2O4
SMILES:   Brc1ccc(cc1)C(=O)N\N=C\c1cc(C(O)=O)c(OC)cc1
InChI:   InChI=1/C16H13BrN2O4/c1-23-14-7-2-10(8-13(14)16(21)22)9-18-19-15(20)11-3-5-12(17)6-4-11/h2-9H,1H3,(H,19,20)(H,21,22)/b18-9+

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Potential Energy
Epot(MMFF94)=97.7585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.194 g/mol  logS: -4.64832  SlogP: 2.9198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00192739  Sterimol/B1: 1.969  Sterimol/B2: 2.3738  Sterimol/B3: 2.37629
  Sterimol/B4: 7.40454  Sterimol/L: 19.6118 
 
 Surface and Volume Properties
  Accessible surface: 592.219  Positive charged surface: 310.807  Negative charged surface: 281.413  Volume: 304.5
  Hydrophobic surface: 423.268  Hydrophilic surface: 168.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03306768
PUBCHEM-ZINC05558849