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CHEMDIV-ZINC05035901

 MMsINC code: MMs00981926
Type: Neutral
Formula: C23H27NO6
SMILES:   O1C(C(CC1=O)C(=O)NCCc1ccc(OCC)cc1)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C23H27NO6/c1-4-29-17-8-5-15(6-9-17)11-12-24-23(26)18-14-21(25)30-22(18)16-7-10-19(27-2)20(13-16)28-3/h5-10,13,18,22H,4,11-12,14H2,1-3H3,(H,24,26)/t18-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.47 g/mol  logS: -4.03414  SlogP: 3.16107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406016  Sterimol/B1: 3.22223  Sterimol/B2: 4.41582  Sterimol/B3: 5.03563
  Sterimol/B4: 7.30379  Sterimol/L: 22.8643 
 
 Surface and Volume Properties
  Accessible surface: 742.346  Positive charged surface: 518.736  Negative charged surface: 223.609  Volume: 397.625
  Hydrophobic surface: 590.632  Hydrophilic surface: 151.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.