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ALFAAESAR-ZINC02560430

 MMsINC code: MMs00023719
Type: Neutral
Formula: C9H7NO3
SMILES:   O(C(=O)c1ccccc1N=C=O)C
InChI:   InChI=1/C9H7NO3/c1-13-9(12)7-4-2-3-5-8(7)10-6-11/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.159 g/mol  logS: -1.69692  SlogP: 1.4405  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0120055  Sterimol/B1: 2.37304  Sterimol/B2: 2.37694  Sterimol/B3: 4.76939
  Sterimol/B4: 5.0836  Sterimol/L: 11.0733 
 
 Surface and Volume Properties
  Accessible surface: 367.869  Positive charged surface: 232.216  Negative charged surface: 135.654  Volume: 163.25
  Hydrophobic surface: 247.924  Hydrophilic surface: 119.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.