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ACROSORGANICS-ZINC00000226

 MMsINC code: MMs00002548
Type: Neutral
Formula: C9H9NO3
SMILES:   OC(=O)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.175 g/mol  logS: -1.56373  SlogP: 1.3432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165947  Sterimol/B1: 2.53788  Sterimol/B2: 2.5503  Sterimol/B3: 3.18519
  Sterimol/B4: 4.28904  Sterimol/L: 12.6922 
 
 Surface and Volume Properties
  Accessible surface: 372.42  Positive charged surface: 216.028  Negative charged surface: 156.393  Volume: 164
  Hydrophobic surface: 219.864  Hydrophilic surface: 152.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00002549
ACROSORGANICS-ZINC00000226