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CHEMBLOCK-ZINC04553151

 MMsINC code: MMs00556462
Type: Neutral
Formula: C23H31NO4
SMILES:   O(CC)c1c(OCC)cc(cc1OCC)C(=O)NCCCCc1ccccc1
InChI:   InChI=1/C23H31NO4/c1-4-26-20-16-19(17-21(27-5-2)22(20)28-6-3)23(25)24-15-11-10-14-18-12-8-7-9-13-18/h7-9,12-13,16-17H,4-6,10-11,14-15H2,1-3H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.504 g/mol  logS: -5.21014  SlogP: 4.63537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266183  Sterimol/B1: 2.55039  Sterimol/B2: 3.32106  Sterimol/B3: 4.02578
  Sterimol/B4: 11.0805  Sterimol/L: 21.658 
 
 Surface and Volume Properties
  Accessible surface: 768.17  Positive charged surface: 535.462  Negative charged surface: 232.707  Volume: 401.375
  Hydrophobic surface: 643.611  Hydrophilic surface: 124.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.