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AURORAFEINCHEMIE-ZINC04029792

 MMsINC code: MMs00463633
Type: Neutral
Formula: C12H15NO4
SMILES:   O1Cc2cc(C(O)=O)c(OC)nc2CC1(C)C
InChI:   InChI=1/C12H15NO4/c1-12(2)5-9-7(6-17-12)4-8(11(14)15)10(13-9)16-3/h4H,5-6H2,1-3H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.255 g/mol  logS: -1.56519  SlogP: 1.90607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801064  Sterimol/B1: 2.54623  Sterimol/B2: 3.94411  Sterimol/B3: 4.23649
  Sterimol/B4: 5.10463  Sterimol/L: 12.6292 
 
 Surface and Volume Properties
  Accessible surface: 440.696  Positive charged surface: 328.846  Negative charged surface: 111.851  Volume: 218.375
  Hydrophobic surface: 277.141  Hydrophilic surface: 163.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00463634
AURORAFEINCHEMIE-ZINC04029792