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IBS-ZINC04844113

MMsINC code: MMs01900990

Type: Ionized
Formula: C13H10BrO4-
SMILES:   Brc1ccc(cc1)\C=C(\C(=C\C(O)=O)\C)/C(=O)[O-]
InChI:   InChI=1/C13H11BrO4/c1-8(6-12(15)16)11(13(17)18)7-9-2-4-10(14)5-3-9/h2-7H,1H3,(H,15,16)(H,17,18)/p-1/b8-6-,11-7+

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=41.598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.123 g/mol  logS: -4.05259  SlogP: 1.6133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.333569  Sterimol/B1: 2.54545  Sterimol/B2: 2.57634  Sterimol/B3: 6.03495
  Sterimol/B4: 6.66473  Sterimol/L: 13.1112 
 
 Surface and Volume Properties
  Accessible surface: 466.694  Positive charged surface: 192.178  Negative charged surface: 274.516  Volume: 246.25
  Hydrophobic surface: 310.354  Hydrophilic surface: 156.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs01900989
IBS-ZINC04844113