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CHEMDIV-ZINC04564646

 MMsINC code: MMs00937824
Type: Neutral
Formula: C20H20N2O5
SMILES:   O1c2cc(ccc2OC1)CNC(=O)CN1C(=O)C2C(C3CCC2C=C3)C1=O
InChI:   InChI=1/C20H20N2O5/c23-16(21-8-11-1-6-14-15(7-11)27-10-26-14)9-22-19(24)17-12-2-3-13(5-4-12)18(17)20(22)25/h1-3,6-7,12-13,17-18H,4-5,8-10H2,(H,21,23)/t12-,13+,17-,18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.389 g/mol  logS: -2.9487  SlogP: 1.4951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580371  Sterimol/B1: 2.53694  Sterimol/B2: 3.13721  Sterimol/B3: 4.22599
  Sterimol/B4: 5.50562  Sterimol/L: 18.4984 
 
 Surface and Volume Properties
  Accessible surface: 598.446  Positive charged surface: 420.807  Negative charged surface: 177.639  Volume: 331.125
  Hydrophobic surface: 418.631  Hydrophilic surface: 179.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.