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NCID-ZINC01702441

 MMsINC code: MMs02331780
Type: Neutral
Formula: C15H10Br2O2
SMILES:   BrC1c2c(-c3c(cccc3)C1Br)c(ccc2)C(O)=O
InChI:   InChI=1/C15H10Br2O2/c16-13-9-5-2-1-4-8(9)12-10(14(13)17)6-3-7-11(12)15(18)19/h1-7,13-14H,(H,18,19)/t13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.051 g/mol  logS: -6.06368  SlogP: 5.1284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662859  Sterimol/B1: 2.87351  Sterimol/B2: 4.24076  Sterimol/B3: 4.54903
  Sterimol/B4: 7.56977  Sterimol/L: 12.1323 
 
 Surface and Volume Properties
  Accessible surface: 467.24  Positive charged surface: 179.797  Negative charged surface: 283.073  Volume: 266.625
  Hydrophobic surface: 253.639  Hydrophilic surface: 213.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02331781
NCID-ZINC01702441