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NCID-ZINC01848251

 MMsINC code: MMs02371291
Type: Neutral
Formula: C13H15NO3
SMILES:   O(CC)c1cc2c([nH]c(C)c2CC(O)=O)cc1
InChI:   InChI=1/C13H15NO3/c1-3-17-9-4-5-12-11(6-9)10(7-13(15)16)8(2)14-12/h4-6,14H,3,7H2,1-2H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.267 g/mol  logS: -2.39663  SlogP: 2.50209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041838  Sterimol/B1: 2.69768  Sterimol/B2: 3.48857  Sterimol/B3: 4.12718
  Sterimol/B4: 5.72497  Sterimol/L: 13.8999 
 
 Surface and Volume Properties
  Accessible surface: 467.204  Positive charged surface: 300.759  Negative charged surface: 162.622  Volume: 227.25
  Hydrophobic surface: 318.451  Hydrophilic surface: 148.753
 
 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


MMs02371292
NCID-ZINC01848251