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PUBCHEM-ZINC03752574

 MMsINC code: MMs03070308
Type: Neutral
Formula: C17H12BrNO4
SMILES:   Brc1ccc(cc1)-c1[nH]c2c(cc(cc2)C(O)=O)c1CC(O)=O
InChI:   InChI=1/C17H12BrNO4/c18-11-4-1-9(2-5-11)16-13(8-15(20)21)12-7-10(17(22)23)3-6-14(12)19-16/h1-7,19H,8H2,(H,20,21)(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.19 g/mol  logS: -5.16062  SlogP: 3.92267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387374  Sterimol/B1: 2.45964  Sterimol/B2: 2.87161  Sterimol/B3: 3.74591
  Sterimol/B4: 7.51828  Sterimol/L: 17.4782 
 
 Surface and Volume Properties
  Accessible surface: 549.625  Positive charged surface: 252.126  Negative charged surface: 294.311  Volume: 297.25
  Hydrophobic surface: 349.203  Hydrophilic surface: 200.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03070309
PUBCHEM-ZINC03752574