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NCID-ZINC01663868

 MMsINC code: MMs02300188
Type: Ionized
Formula: C10H7Br2O3-
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)/p-1/b5-2-

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Potential Energy
Epot(MMFF94)=32.3611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.971 g/mol  logS: -3.95633  SlogP: 2.0704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803821  Sterimol/B1: 2.60144  Sterimol/B2: 4.30544  Sterimol/B3: 4.71497
  Sterimol/B4: 5.163  Sterimol/L: 11.7487 
 
 Surface and Volume Properties
  Accessible surface: 439.786  Positive charged surface: 135.371  Negative charged surface: 304.415  Volume: 222.875
  Hydrophobic surface: 335.098  Hydrophilic surface: 104.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02300187
NCID-ZINC01663868