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ENAMINE-ZINC05128825

 MMsINC code: MMs01591445
Type: Neutral
Formula: C23H21NO6
SMILES:   o1cccc1CNC(=O)C(OC(=O)c1cc(ccc1)-c1ccc(OC(=O)C)cc1)C
InChI:   InChI=1/C23H21NO6/c1-15(22(26)24-14-21-7-4-12-28-21)29-23(27)19-6-3-5-18(13-19)17-8-10-20(11-9-17)30-16(2)25/h3-13,15H,14H2,1-2H3,(H,24,26)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.422 g/mol  logS: -6.56576  SlogP: 4  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021322  Sterimol/B1: 2.02169  Sterimol/B2: 3.91587  Sterimol/B3: 5.39706
  Sterimol/B4: 6.09166  Sterimol/L: 24.1521 
 
 Surface and Volume Properties
  Accessible surface: 724.897  Positive charged surface: 381.987  Negative charged surface: 334.21  Volume: 381.875
  Hydrophobic surface: 569.428  Hydrophilic surface: 155.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.