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ACROSORGANICS-ZINC00157108

 MMsINC code: MMs00005563
Type: Neutral
Formula: C6H5NO3
SMILES:   Oc1cccnc1C(O)=O
InChI:   InChI=1/C6H5NO3/c8-4-2-1-3-7-5(4)6(9)10/h1-3,8H,(H,9,10)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.11 g/mol  logS: 0.11289  SlogP: 0.4854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00918653  Sterimol/B1: 2.17325  Sterimol/B2: 2.21205  Sterimol/B3: 3.58748
  Sterimol/B4: 4.31901  Sterimol/L: 9.75638 
 
 Surface and Volume Properties
  Accessible surface: 298.78  Positive charged surface: 188.598  Negative charged surface: 110.181  Volume: 118.5
  Hydrophobic surface: 138.763  Hydrophilic surface: 160.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00005564
ACROSORGANICS-ZINC00157108