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NCID-ZINC01663868

 MMsINC code: MMs02300187
Type: Neutral
Formula: C10H8Br2O3
SMILES:   Brc1cc(cc(Br)c1O)\C=C(\C(O)=O)/C
InChI:   InChI=1/C10H8Br2O3/c1-5(10(14)15)2-6-3-7(11)9(13)8(12)4-6/h2-4,13H,1H3,(H,14,15)/b5-2-

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Potential Energy
Epot(MMFF94)=57.9671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.979 g/mol  logS: -3.69588  SlogP: 3.4051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812748  Sterimol/B1: 2.82064  Sterimol/B2: 3.69988  Sterimol/B3: 3.75019
  Sterimol/B4: 5.63501  Sterimol/L: 11.6458 
 
 Surface and Volume Properties
  Accessible surface: 441.382  Positive charged surface: 173.054  Negative charged surface: 268.329  Volume: 221.5
  Hydrophobic surface: 334.488  Hydrophilic surface: 106.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02300188
NCID-ZINC01663868