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ACROSORGANICS-ZINC00056398

 MMsINC code: MMs00003091
Type: Neutral
Formula: C12H13NO3
SMILES:   O(C)c1cc2c([nH]c(C)c2CC(O)=O)cc1
InChI:   InChI=1/C12H13NO3/c1-7-9(6-12(14)15)10-5-8(16-2)3-4-11(10)13-7/h3-5,13H,6H2,1-2H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.24 g/mol  logS: -2.06942  SlogP: 2.11199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524495  Sterimol/B1: 2.67833  Sterimol/B2: 2.72055  Sterimol/B3: 3.52046
  Sterimol/B4: 6.46899  Sterimol/L: 12.3598 
 
 Surface and Volume Properties
  Accessible surface: 430.593  Positive charged surface: 286.26  Negative charged surface: 140.472  Volume: 208.75
  Hydrophobic surface: 304.877  Hydrophilic surface: 125.716
 
 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


MMs00003092
ACROSORGANICS-ZINC00056398