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NCID-ZINC01710028

 MMsINC code: MMs02337290
Type: Neutral
Formula: C11H15NO4
SMILES:   O(C(=O)CC(n1cccc1)CC(OC)=O)C
InChI:   InChI=1/C11H15NO4/c1-15-10(13)7-9(8-11(14)16-2)12-5-3-4-6-12/h3-6,9H,7-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.3125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.244 g/mol  logS: -0.30229  SlogP: 1.2509  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.122712  Sterimol/B1: 3.03346  Sterimol/B2: 3.14423  Sterimol/B3: 4.1858
  Sterimol/B4: 6.00029  Sterimol/L: 14.4772 
 
 Surface and Volume Properties
  Accessible surface: 447.444  Positive charged surface: 334.819  Negative charged surface: 112.625  Volume: 219
  Hydrophobic surface: 373.487  Hydrophilic surface: 73.957
 
 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.