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ENAMINE-ZINC03436662

 MMsINC code: MMs01441073
Type: Neutral
Formula: C24H21NO6
SMILES:   O1c2cc(ccc2OC1)C(OC(C(=O)Nc1ccccc1OCC)c1ccccc1)=O
InChI:   InChI=1/C24H21NO6/c1-2-28-19-11-7-6-10-18(19)25-23(26)22(16-8-4-3-5-9-16)31-24(27)17-12-13-20-21(14-17)30-15-29-20/h3-14,22H,2,15H2,1H3,(H,25,26)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.433 g/mol  logS: -5.86363  SlogP: 4.4463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137552  Sterimol/B1: 2.17382  Sterimol/B2: 4.6827  Sterimol/B3: 6.7488
  Sterimol/B4: 7.92475  Sterimol/L: 19.2551 
 
 Surface and Volume Properties
  Accessible surface: 716.888  Positive charged surface: 438.059  Negative charged surface: 278.829  Volume: 391.25
  Hydrophobic surface: 581.906  Hydrophilic surface: 134.982
 
 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.