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IBS-ZINC00486093

 MMsINC code: MMs01736904
Type: Tautomer
Formula: C17H21NO5
SMILES:   O1c2c(OC1)cc1c(C(N(CC1)C)C/C(/O)=C\C(=O)C)c2OC
InChI:   InChI=1/C17H21NO5/c1-10(19)6-12(20)8-13-15-11(4-5-18(13)2)7-14-16(17(15)21-3)23-9-22-14/h6-7,13,20H,4-5,8-9H2,1-3H3/b12-6+/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.357 g/mol  logS: -1.84621  SlogP: 2.46937  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.283512  Sterimol/B1: 3.00536  Sterimol/B2: 5.3522  Sterimol/B3: 5.40079
  Sterimol/B4: 7.31171  Sterimol/L: 12.2491 
 
 Surface and Volume Properties
  Accessible surface: 519.731  Positive charged surface: 396.424  Negative charged surface: 123.307  Volume: 299.375
  Hydrophobic surface: 426.307  Hydrophilic surface: 93.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs01736901
IBS-ZINC00486093