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NCID-ZINC04774193

 MMsINC code: MMs02403684
Type: Neutral
Formula: C20H17NO6
SMILES:   Oc1c2c(C(=O)c3c(cccc3)C2=O)c(O)cc1N1CCC(CC1)C(O)=O
InChI:   InChI=1/C20H17NO6/c22-14-9-13(21-7-5-10(6-8-21)20(26)27)19(25)16-15(14)17(23)11-3-1-2-4-12(11)18(16)24/h1-4,9-10,22,25H,5-8H2,(H,26,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.357 g/mol  logS: -3.39321  SlogP: 2.1742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418428  Sterimol/B1: 3.5333  Sterimol/B2: 3.7134  Sterimol/B3: 4.31536
  Sterimol/B4: 5.14046  Sterimol/L: 18.6025 
 
 Surface and Volume Properties
  Accessible surface: 570.65  Positive charged surface: 365.25  Negative charged surface: 205.4  Volume: 322.75
  Hydrophobic surface: 336.77  Hydrophilic surface: 233.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02403685
NCID-ZINC04774193