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ENAMINE-ZINC03473928

 MMsINC code: MMs01462513
Type: Neutral
Formula: C12H13NO4
SMILES:   O(C)c1cc(ccc1OC)C(OC(C#N)C)=O
InChI:   InChI=1/C12H13NO4/c1-8(7-13)17-12(14)9-4-5-10(15-2)11(6-9)16-3/h4-6,8H,1-3H3/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.239 g/mol  logS: -2.57195  SlogP: 1.77268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479829  Sterimol/B1: 2.03285  Sterimol/B2: 4.25452  Sterimol/B3: 4.60755
  Sterimol/B4: 5.27244  Sterimol/L: 13.9617 
 
 Surface and Volume Properties
  Accessible surface: 472.824  Positive charged surface: 324.965  Negative charged surface: 147.859  Volume: 224.125
  Hydrophobic surface: 324.791  Hydrophilic surface: 148.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.