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CHEMBLOCK-ZINC03624689

 MMsINC code: MMs00538746
Type: Neutral
Formula: C21H25NO4
SMILES:   O(CC)c1ccc(cc1)C(NC(=O)C(CC)c1ccccc1)CC(O)=O
InChI:   InChI=1/C21H25NO4/c1-3-18(15-8-6-5-7-9-15)21(25)22-19(14-20(23)24)16-10-12-17(13-11-16)26-4-2/h5-13,18-19H,3-4,14H2,1-2H3,(H,22,25)(H,23,24)/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.434 g/mol  logS: -4.33272  SlogP: 4.0066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984927  Sterimol/B1: 2.45649  Sterimol/B2: 2.52907  Sterimol/B3: 6.10534
  Sterimol/B4: 9.5816  Sterimol/L: 18.2281 
 
 Surface and Volume Properties
  Accessible surface: 654.152  Positive charged surface: 423.179  Negative charged surface: 230.973  Volume: 355.125
  Hydrophobic surface: 503.304  Hydrophilic surface: 150.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00538747
CHEMBLOCK-ZINC03624689