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PUBCHEM-ZINC03752392

 MMsINC code: MMs03070188
Type: Neutral
Formula: C23H29NO6
SMILES:   O(C)c1c(OC)cc(cc1OC)C(N1CCCCC1C(O)=O)c1ccc(OC)cc1
InChI:   InChI=1/C23H29NO6/c1-27-17-10-8-15(9-11-17)21(24-12-6-5-7-18(24)23(25)26)16-13-19(28-2)22(30-4)20(14-16)29-3/h8-11,13-14,18,21H,5-7,12H2,1-4H3,(H,25,26)/t18-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.486 g/mol  logS: -3.97574  SlogP: 3.845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240181  Sterimol/B1: 3.81198  Sterimol/B2: 4.02609  Sterimol/B3: 4.89625
  Sterimol/B4: 8.7309  Sterimol/L: 15.2196 
 
 Surface and Volume Properties
  Accessible surface: 665.229  Positive charged surface: 550.961  Negative charged surface: 114.268  Volume: 397.5
  Hydrophobic surface: 574.272  Hydrophilic surface: 90.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.