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AURORAFEINCHEMIE-ZINC00015760

 MMsINC code: MMs00445514
Type: Neutral
Formula: C11H9NO3
SMILES:   OC=1c2c(N(C)C(=O)C=1C=O)cccc2
InChI:   InChI=1/C11H9NO3/c1-12-9-5-3-2-4-7(9)10(14)8(6-13)11(12)15/h2-6,14H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.197 g/mol  logS: -1.82542  SlogP: 1.131  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.01275  Sterimol/B1: 2.09904  Sterimol/B2: 2.13076  Sterimol/B3: 2.513
  Sterimol/B4: 7.31139  Sterimol/L: 11.4884 
 
 Surface and Volume Properties
  Accessible surface: 369.569  Positive charged surface: 235.261  Negative charged surface: 134.308  Volume: 181.875
  Hydrophobic surface: 245.41  Hydrophilic surface: 124.159
 
 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: no related molecules available.