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CHEMBRIDGE-ZINC04952020

 MMsINC code: MMs00813996
Type: Ionized
Formula: C16H11BrNO4-
SMILES:   Brc1c2c3c(cc1)C(=O)N(CCCC(=O)[O-])C(=O)c3ccc2
InChI:   InChI=1/C16H12BrNO4/c17-12-7-6-11-14-9(12)3-1-4-10(14)15(21)18(16(11)22)8-2-5-13(19)20/h1,3-4,6-7H,2,5,8H2,(H,19,20)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.171 g/mol  logS: -5.24298  SlogP: 1.7284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525875  Sterimol/B1: 2.42847  Sterimol/B2: 3.32904  Sterimol/B3: 3.92979
  Sterimol/B4: 7.35319  Sterimol/L: 16.5307 
 
 Surface and Volume Properties
  Accessible surface: 516.377  Positive charged surface: 222.013  Negative charged surface: 283.292  Volume: 282.5
  Hydrophobic surface: 358.494  Hydrophilic surface: 157.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00813995
CHEMBRIDGE-ZINC04952020