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PUBCHEM-ZINC00400490

 MMsINC code: MMs02675577
Type: Neutral
Formula: C11H15NO3
SMILES:   O(C(C)C)C(=O)N(OC)c1ccccc1
InChI:   InChI=1/C11H15NO3/c1-9(2)15-11(13)12(14-3)10-7-5-4-6-8-10/h4-9H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.245 g/mol  logS: -2.46678  SlogP: 2.5994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137937  Sterimol/B1: 2.23029  Sterimol/B2: 2.44454  Sterimol/B3: 4.51567
  Sterimol/B4: 6.23428  Sterimol/L: 13.2481 
 
 Surface and Volume Properties
  Accessible surface: 445.785  Positive charged surface: 300.359  Negative charged surface: 145.426  Volume: 211.625
  Hydrophobic surface: 369.347  Hydrophilic surface: 76.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.