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ALFAAESAR-ZINC00389485

 MMsINC code: MMs00020848
Type: Neutral
Formula: C8H9NO3
SMILES:   O(Cc1ccccc1)C(=O)NO
InChI:   InChI=1/C8H9NO3/c10-8(9-11)12-6-7-4-2-1-3-5-7/h1-5,11H,6H2,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.164 g/mol  logS: -1.51721  SlogP: 1.5684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858696  Sterimol/B1: 2.41391  Sterimol/B2: 3.61746  Sterimol/B3: 3.61824
  Sterimol/B4: 3.70939  Sterimol/L: 12.9341 
 
 Surface and Volume Properties
  Accessible surface: 370.404  Positive charged surface: 211.865  Negative charged surface: 158.539  Volume: 156.125
  Hydrophobic surface: 220.701  Hydrophilic surface: 149.703
 
 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: no related molecules available.