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CHEMDIV-ZINC06720673

MMsINC code: MMs00999989

Type: Neutral
Formula: C21H20N2O5
SMILES:   O(C(=O)c1ccccc1NC(=O)Cc1c2c(n(CC)c1C(O)=O)cccc2)C
InChI:   InChI=1/C21H20N2O5/c1-3-23-17-11-7-5-8-13(17)15(19(23)20(25)26)12-18(24)22-16-10-6-4-9-14(16)21(27)28-2/h4-11H,3,12H2,1-2H3,(H,22,24)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=82.5659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.4 g/mol  logS: -4.43151  SlogP: 3.59357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0992804  Sterimol/B1: 3.17192  Sterimol/B2: 3.68506  Sterimol/B3: 4.19122
  Sterimol/B4: 7.56178  Sterimol/L: 16.5582 
 
 Surface and Volume Properties
  Accessible surface: 644.514  Positive charged surface: 421.085  Negative charged surface: 219.603  Volume: 355.25
  Hydrophobic surface: 495.155  Hydrophilic surface: 149.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00999990
CHEMDIV-ZINC06720673