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PUBCHEM-ZINC01705024

 MMsINC code: MMs02818943
Type: Neutral
Formula: C13H15NO3
SMILES:   O(CC)c1cc2c(n(cc2CC(O)=O)C)cc1
InChI:   InChI=1/C13H15NO3/c1-3-17-10-4-5-12-11(7-10)9(6-13(15)16)8-14(12)2/h4-5,7-8H,3,6H2,1-2H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.267 g/mol  logS: -1.97725  SlogP: 2.56327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487046  Sterimol/B1: 2.86277  Sterimol/B2: 3.3565  Sterimol/B3: 4.69986
  Sterimol/B4: 6.0521  Sterimol/L: 13.0717 
 
 Surface and Volume Properties
  Accessible surface: 474.029  Positive charged surface: 323.542  Negative charged surface: 146.938  Volume: 230.75
  Hydrophobic surface: 335.828  Hydrophilic surface: 138.201
 
 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


MMs02818944
PUBCHEM-ZINC01705024