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CHEMDIV-ZINC00790607

 MMsINC code: MMs00858796
Type: Neutral
Formula: C20H20N2O5
SMILES:   O(CC(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O)c1ccc(OC)cc1
InChI:   InChI=1/C20H20N2O5/c1-26-14-6-8-15(9-7-14)27-12-19(23)22-18(20(24)25)10-13-11-21-17-5-3-2-4-16(13)17/h2-9,11,18,21H,10,12H2,1H3,(H,22,23)(H,24,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.389 g/mol  logS: -3.77332  SlogP: 2.36737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887352  Sterimol/B1: 3.29127  Sterimol/B2: 4.52246  Sterimol/B3: 5.43079
  Sterimol/B4: 7.58956  Sterimol/L: 18.1697 
 
 Surface and Volume Properties
  Accessible surface: 644.975  Positive charged surface: 403.873  Negative charged surface: 237.449  Volume: 343.75
  Hydrophobic surface: 464.519  Hydrophilic surface: 180.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00858797
CHEMDIV-ZINC00790607