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CHEMBLOCK-ZINC00141645

 MMsINC code: MMs00501802
Type: Neutral
Formula: C9H7NO3
SMILES:   o1c2c(nc1C)cccc2C(O)=O
InChI:   InChI=1/C9H7NO3/c1-5-10-7-4-2-3-6(9(11)12)8(7)13-5/h2-4H,1H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.7397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.159 g/mol  logS: -1.97658  SlogP: 1.83442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127253  Sterimol/B1: 2.09885  Sterimol/B2: 2.51202  Sterimol/B3: 3.88633
  Sterimol/B4: 5.32283  Sterimol/L: 10.681 
 
 Surface and Volume Properties
  Accessible surface: 356.169  Positive charged surface: 206.976  Negative charged surface: 149.194  Volume: 158
  Hydrophobic surface: 218.137  Hydrophilic surface: 138.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00501803
CHEMBLOCK-ZINC00141645