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ENAMINE-ZINC03167848

 MMsINC code: MMs01293239
Type: Neutral
Formula: C7H4BrNO5
SMILES:   Brc1ccc(C(O)=O)c([N+](=O)[O-])c1O
InChI:   InChI=1/C7H4BrNO5/c8-4-2-1-3(7(11)12)5(6(4)10)9(13)14/h1-2,10H,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.015 g/mol  logS: -2.87295  SlogP: 1.7611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370055  Sterimol/B1: 2.732  Sterimol/B2: 2.78345  Sterimol/B3: 2.99595
  Sterimol/B4: 6.19304  Sterimol/L: 11.3128 
 
 Surface and Volume Properties
  Accessible surface: 365.969  Positive charged surface: 127.028  Negative charged surface: 238.941  Volume: 168
  Hydrophobic surface: 172.867  Hydrophilic surface: 193.102
 
 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


MMs01293240
ENAMINE-ZINC03167848