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PUBCHEM-ZINC06481601

 MMsINC code: MMs03757969
Type: Neutral
Formula: C22H31NO4
SMILES:   OC1C(CC(CC1C)C)C(O)CC1CC(=O)N(Cc2ccccc2)C(=O)C1
InChI:   InChI=1/C22H31NO4/c1-14-8-15(2)22(27)18(9-14)19(24)10-17-11-20(25)23(21(26)12-17)13-16-6-4-3-5-7-16/h3-7,14-15,17-19,22,24,27H,8-13H2,1-2H3/t14-,15+,18-,19+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.493 g/mol  logS: -3.66072  SlogP: 3.0123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894161  Sterimol/B1: 2.63281  Sterimol/B2: 3.7829  Sterimol/B3: 4.77276
  Sterimol/B4: 6.56072  Sterimol/L: 16.8211 
 
 Surface and Volume Properties
  Accessible surface: 632.144  Positive charged surface: 432.588  Negative charged surface: 199.555  Volume: 374.75
  Hydrophobic surface: 471.113  Hydrophilic surface: 161.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.