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CHEMBRIDGE-ZINC01782755

 MMsINC code: MMs00697404
Type: Neutral
Formula: C21H21NO7
SMILES:   O(C(=O)c1ccccc1)C(C(OC(=O)c1ccccc1)C(O)=O)C(=O)NC(C)C
InChI:   InChI=1/C21H21NO7/c1-13(2)22-18(23)16(28-20(26)14-9-5-3-6-10-14)17(19(24)25)29-21(27)15-11-7-4-8-12-15/h3-13,16-17H,1-2H3,(H,22,23)(H,24,25)/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.399 g/mol  logS: -4.76551  SlogP: 2.0468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634152  Sterimol/B1: 2.7544  Sterimol/B2: 3.62908  Sterimol/B3: 4.43072
  Sterimol/B4: 7.93905  Sterimol/L: 18.7571 
 
 Surface and Volume Properties
  Accessible surface: 655.271  Positive charged surface: 365.372  Negative charged surface: 289.9  Volume: 368
  Hydrophobic surface: 467.941  Hydrophilic surface: 187.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00697405
CHEMBRIDGE-ZINC01782755