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CHEMBLOCK-ZINC04320746

 MMsINC code: MMs00547290
Type: Neutral
Formula: C22H31NO4
SMILES:   O(C(=O)C(NC(=O)C1CCC(CC1)C)CC(C)C)CC(=O)c1ccccc1
InChI:   InChI=1/C22H31NO4/c1-15(2)13-19(23-21(25)18-11-9-16(3)10-12-18)22(26)27-14-20(24)17-7-5-4-6-8-17/h4-8,15-16,18-19H,9-14H2,1-3H3,(H,23,25)/t16-,18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.493 g/mol  logS: -6.19969  SlogP: 3.7697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308322  Sterimol/B1: 3.36435  Sterimol/B2: 3.65536  Sterimol/B3: 3.66263
  Sterimol/B4: 8.06113  Sterimol/L: 20.7077 
 
 Surface and Volume Properties
  Accessible surface: 691.479  Positive charged surface: 470.338  Negative charged surface: 221.142  Volume: 382.625
  Hydrophobic surface: 551.523  Hydrophilic surface: 139.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.