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PUBCHEM-ZINC01598642

 MMsINC code: MMs02815843
Type: Neutral
Formula: C12H13NO3
SMILES:   O(C)c1cc2c(n(cc2CC(O)=O)C)cc1
InChI:   InChI=1/C12H13NO3/c1-13-7-8(5-12(14)15)10-6-9(16-2)3-4-11(10)13/h3-4,6-7H,5H2,1-2H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.24 g/mol  logS: -1.65004  SlogP: 2.17317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633815  Sterimol/B1: 1.969  Sterimol/B2: 3.06286  Sterimol/B3: 3.15733
  Sterimol/B4: 8.31003  Sterimol/L: 11.9816 
 
 Surface and Volume Properties
  Accessible surface: 431.439  Positive charged surface: 308.017  Negative charged surface: 120.056  Volume: 211.125
  Hydrophobic surface: 316.285  Hydrophilic surface: 115.154
 
 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


MMs02815844
PUBCHEM-ZINC01598642