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ENAMINE-ZINC03318936

 MMsINC code: MMs01368905
Type: Neutral
Formula: C16H19NO4
SMILES:   o1nc(C)c(COC(=O)COc2cc(C)c(cc2)C)c1C
InChI:   InChI=1/C16H19NO4/c1-10-5-6-14(7-11(10)2)19-9-16(18)20-8-15-12(3)17-21-13(15)4/h5-7H,8-9H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.331 g/mol  logS: -3.8323  SlogP: 3.29688  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0701648  Sterimol/B1: 2.76686  Sterimol/B2: 4.60133  Sterimol/B3: 4.65427
  Sterimol/B4: 5.30509  Sterimol/L: 16.9435 
 
 Surface and Volume Properties
  Accessible surface: 570.471  Positive charged surface: 333.666  Negative charged surface: 236.805  Volume: 283.625
  Hydrophobic surface: 491.864  Hydrophilic surface: 78.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.