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AURORAFEINCHEMIE-ZINC02506822

 MMsINC code: MMs00453621
Type: Neutral
Formula: C12H15NO4
SMILES:   O(C)c1cc2CC(CNc2cc1OC)C(O)=O
InChI:   InChI=1/C12H15NO4/c1-16-10-4-7-3-8(12(14)15)6-13-9(7)5-11(10)17-2/h4-5,8,13H,3,6H2,1-2H3,(H,14,15)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.255 g/mol  logS: -1.21829  SlogP: 1.37257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356462  Sterimol/B1: 2.06559  Sterimol/B2: 2.91423  Sterimol/B3: 2.96246
  Sterimol/B4: 7.49768  Sterimol/L: 13.6375 
 
 Surface and Volume Properties
  Accessible surface: 451.616  Positive charged surface: 356.983  Negative charged surface: 94.633  Volume: 220.375
  Hydrophobic surface: 309.563  Hydrophilic surface: 142.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00453622
AURORAFEINCHEMIE-ZINC02506822