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CHEMBLOCK-ZINC04694826

 MMsINC code: MMs00570412
Type: Neutral
Formula: C23H33NO5
SMILES:   O(C)c1c(OC)c(OC)ccc1C(=O)NCC(OC12CC3CC(C1)CC(C2)C3)C
InChI:   InChI=1/C23H33NO5/c1-14(29-23-10-15-7-16(11-23)9-17(8-15)12-23)13-24-22(25)18-5-6-19(26-2)21(28-4)20(18)27-3/h5-6,14-17H,7-13H2,1-4H3,(H,24,25)/t14-,15-,16+,17-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.519 g/mol  logS: -4.97848  SlogP: 3.8161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696207  Sterimol/B1: 2.09492  Sterimol/B2: 3.25802  Sterimol/B3: 4.51598
  Sterimol/B4: 9.65889  Sterimol/L: 17.2024 
 
 Surface and Volume Properties
  Accessible surface: 675.454  Positive charged surface: 557.499  Negative charged surface: 117.954  Volume: 397.25
  Hydrophobic surface: 610.669  Hydrophilic surface: 64.785
 
 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.