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OAKWOOD-ZINC02088429

MMsINC code: MMs02543310

Type: Ionized
Formula: C17H10Br2NO2-
SMILES:   Brc1ccc(cc1)-c1nc2c(cc(Br)cc2)c(C(=O)[O-])c1C
InChI:   InChI=1/C17H11Br2NO2/c1-9-15(17(21)22)13-8-12(19)6-7-14(13)20-16(9)10-2-4-11(18)5-3-10/h2-8H,1H3,(H,21,22)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=70.9898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.08 g/mol  logS: -6.9397  SlogP: 4.09872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702486  Sterimol/B1: 2.82746  Sterimol/B2: 2.95844  Sterimol/B3: 3.76949
  Sterimol/B4: 7.12724  Sterimol/L: 17.1853 
 
 Surface and Volume Properties
  Accessible surface: 554.661  Positive charged surface: 175.603  Negative charged surface: 372.629  Volume: 309.625
  Hydrophobic surface: 468.379  Hydrophilic surface: 86.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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MMs02543309
OAKWOOD-ZINC02088429