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IBS-ZINC05451149

 MMsINC code: MMs01947904
Type: Neutral
Formula: C23H27NO5
SMILES:   O1CCCOc2c1cc1c(CCN(C(=O)Cc3ccc(OC)cc3OC)C1C)c2
InChI:   InChI=1/C23H27NO5/c1-15-19-14-22-21(28-9-4-10-29-22)11-16(19)7-8-24(15)23(25)12-17-5-6-18(26-2)13-20(17)27-3/h5-6,11,13-15H,4,7-10,12H2,1-3H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.471 g/mol  logS: -4.3176  SlogP: 3.64894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072276  Sterimol/B1: 2.07122  Sterimol/B2: 3.85104  Sterimol/B3: 4.67183
  Sterimol/B4: 8.31231  Sterimol/L: 20.6116 
 
 Surface and Volume Properties
  Accessible surface: 674.806  Positive charged surface: 524.538  Negative charged surface: 150.268  Volume: 383.875
  Hydrophobic surface: 600.95  Hydrophilic surface: 73.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.