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PUBCHEM-ZINC02753785

 MMsINC code: MMs02917196
Type: Ionized
Formula: C11H10Br2NO3-
SMILES:   Brc1cc(Br)ccc1NC(=O)CCCC(=O)[O-]
InChI:   InChI=1/C11H11Br2NO3/c12-7-4-5-9(8(13)6-7)14-10(15)2-1-3-11(16)17/h4-6H,1-3H2,(H,14,15)(H,16,17)/p-1

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Potential Energy
Epot(MMFF94)=25.8082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.013 g/mol  logS: -3.98965  SlogP: 2.0703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127278  Sterimol/B1: 2.36989  Sterimol/B2: 2.3736  Sterimol/B3: 2.5207
  Sterimol/B4: 6.63399  Sterimol/L: 17.2146 
 
 Surface and Volume Properties
  Accessible surface: 503.128  Positive charged surface: 185.418  Negative charged surface: 317.711  Volume: 252.5
  Hydrophobic surface: 371.805  Hydrophilic surface: 131.323
 
 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:


MMs02917195
PUBCHEM-ZINC02753785