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ASINEX-ZINC00259238

 MMsINC code: MMs00101454
Type: Neutral
Formula: C7H7NO2
SMILES:   OC(=O)c1n(ccc1)C=C
InChI:   InChI=1/C7H7NO2/c1-2-8-5-3-4-6(8)7(9)10/h2-5H,1H2,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.9372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.138 g/mol  logS: -0.10741  SlogP: 1.2868  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.98536e-06  Sterimol/B1: 2.09846  Sterimol/B2: 2.10041  Sterimol/B3: 3.38826
  Sterimol/B4: 5.72614  Sterimol/L: 9.42501 
 
 Surface and Volume Properties
  Accessible surface: 312.719  Positive charged surface: 149.185  Negative charged surface: 163.534  Volume: 131.125
  Hydrophobic surface: 155.299  Hydrophilic surface: 157.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00101455
ASINEX-ZINC00259238