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CHEMBLOCK-ZINC03627281

MMsINC code: MMs00539091

Type: Neutral
Formula: C20H23NO3
SMILES:   O(C(=O)CC(NC(=O)c1ccc(cc1)C)c1ccc(cc1)C)CC
InChI:   InChI=1/C20H23NO3/c1-4-24-19(22)13-18(16-9-5-14(2)6-10-16)21-20(23)17-11-7-15(3)8-12-17/h5-12,18H,4,13H2,1-3H3,(H,21,23)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=57.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.408 g/mol  logS: -4.86405  SlogP: 3.82324  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115105  Sterimol/B1: 2.30308  Sterimol/B2: 3.10381  Sterimol/B3: 4.44163
  Sterimol/B4: 12.6461  Sterimol/L: 15.5224 
 
 Surface and Volume Properties
  Accessible surface: 637.831  Positive charged surface: 394.57  Negative charged surface: 243.261  Volume: 336.75
  Hydrophobic surface: 558.842  Hydrophilic surface: 78.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.