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NCID-ZINC01690489

 MMsINC code: MMs02322770
Type: Neutral
Formula: C12H10BrNO5
SMILES:   Brc1ccc(NC(=O)\C=C\C(O)=O)cc1C(OC)=O
InChI:   InChI=1/C12H10BrNO5/c1-19-12(18)8-6-7(2-3-9(8)13)14-10(15)4-5-11(16)17/h2-6H,1H3,(H,14,15)(H,16,17)/b5-4+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.118 g/mol  logS: -3.56075  SlogP: 1.815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166951  Sterimol/B1: 2.28462  Sterimol/B2: 2.36419  Sterimol/B3: 2.82641
  Sterimol/B4: 8.44938  Sterimol/L: 15.4558 
 
 Surface and Volume Properties
  Accessible surface: 507.383  Positive charged surface: 267.577  Negative charged surface: 239.807  Volume: 247
  Hydrophobic surface: 331.485  Hydrophilic surface: 175.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02322771
NCID-ZINC01690489