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NCID-ZINC05160392

 MMsINC code: MMs02445275
Type: Neutral
Formula: C20H21NO6
SMILES:   O(C)C1=CC=C2C(=CC1=O)C(NC(=O)C)CCc1c2c(O)c(O)c(OC)c1
InChI:   InChI=1/C20H21NO6/c1-10(22)21-14-6-4-11-8-17(27-3)19(24)20(25)18(11)12-5-7-16(26-2)15(23)9-13(12)14/h5,7-9,14,24-25H,4,6H2,1-3H3,(H,21,22)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.389 g/mol  logS: -3.35373  SlogP: 1.98007  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.179245  Sterimol/B1: 2.33095  Sterimol/B2: 2.98643  Sterimol/B3: 5.71045
  Sterimol/B4: 9.78587  Sterimol/L: 15.938 
 
 Surface and Volume Properties
  Accessible surface: 594.599  Positive charged surface: 424.546  Negative charged surface: 170.053  Volume: 338.5
  Hydrophobic surface: 411.642  Hydrophilic surface: 182.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.