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ACDBLOCKS-ZINC04234976

 MMsINC code: MMs00002283
Type: Neutral
Formula: C8H7NO3
SMILES:   o1c2cc([nH]c2cc1C)C(O)=O
InChI:   InChI=1/C8H7NO3/c1-4-2-5-7(12-4)3-6(9-5)8(10)11/h2-3,9H,1H3,(H,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.4997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.148 g/mol  logS: -1.67794  SlogP: 1.76752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00990997  Sterimol/B1: 2.09786  Sterimol/B2: 2.51207  Sterimol/B3: 3.61818
  Sterimol/B4: 3.68521  Sterimol/L: 12.1224 
 
 Surface and Volume Properties
  Accessible surface: 349.148  Positive charged surface: 189.94  Negative charged surface: 159.209  Volume: 145.375
  Hydrophobic surface: 204.193  Hydrophilic surface: 144.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs00002284
ACDBLOCKS-ZINC04234976