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APOLLO-ZINC00153908

 MMsINC code: MMs00044134
Type: Neutral
Formula: C8H7NO4
SMILES:   OC(=O)c1cccc(C(O)=O)c1N
InChI:   InChI=1/C8H7NO4/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.147 g/mol  logS: -1.04456  SlogP: 0.6652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00474814  Sterimol/B1: 2.10199  Sterimol/B2: 2.1162  Sterimol/B3: 2.56417
  Sterimol/B4: 6.11441  Sterimol/L: 11.5512 
 
 Surface and Volume Properties
  Accessible surface: 342.483  Positive charged surface: 206.732  Negative charged surface: 135.751  Volume: 150.625
  Hydrophobic surface: 124.939  Hydrophilic surface: 217.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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


MMs00044135
APOLLO-ZINC00153908