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KEYORGANICS-ZINC03118787

 MMsINC code: MMs02112749
Type: Neutral
Formula: C16H21NO4
SMILES:   O(C(=O)C(C(OCC)=O)=CNc1cc(ccc1C)C)CC
InChI:   InChI=1/C16H21NO4/c1-5-20-15(18)13(16(19)21-6-2)10-17-14-9-11(3)7-8-12(14)4/h7-10,17H,5-6H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.347 g/mol  logS: -3.56865  SlogP: 2.72544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162207  Sterimol/B1: 2.50527  Sterimol/B2: 2.56761  Sterimol/B3: 2.70799
  Sterimol/B4: 7.24306  Sterimol/L: 15.4947 
 
 Surface and Volume Properties
  Accessible surface: 568.445  Positive charged surface: 377.736  Negative charged surface: 190.708  Volume: 292
  Hydrophobic surface: 463.607  Hydrophilic surface: 104.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.