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ENAMINE-ZINC03513786

 MMsINC code: MMs01484711
Type: Neutral
Formula: C23H21NO6
SMILES:   O1CCOc2c1cc(NC(=O)C(OC(=O)c1cc3c(cc1OC)cccc3)C)cc2
InChI:   InChI=1/C23H21NO6/c1-14(22(25)24-17-7-8-19-21(13-17)29-10-9-28-19)30-23(26)18-11-15-5-3-4-6-16(15)12-20(18)27-2/h3-8,11-14H,9-10H2,1-2H3,(H,24,25)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.422 g/mol  logS: -6.26811  SlogP: 3.8036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470415  Sterimol/B1: 2.21142  Sterimol/B2: 3.59179  Sterimol/B3: 6.40869
  Sterimol/B4: 8.20393  Sterimol/L: 19.8357 
 
 Surface and Volume Properties
  Accessible surface: 697.967  Positive charged surface: 463.101  Negative charged surface: 224.508  Volume: 377
  Hydrophobic surface: 590.243  Hydrophilic surface: 107.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.