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CHEMBLOCK-ZINC04581051

 MMsINC code: MMs00559435
Type: Neutral
Formula: C22H27NO4
SMILES:   O(CC)c1ccc(cc1)C(NC(=O)c1ccc(cc1)C(C)(C)C)CC(O)=O
InChI:   InChI=1/C22H27NO4/c1-5-27-18-12-8-15(9-13-18)19(14-20(24)25)23-21(26)16-6-10-17(11-7-16)22(2,3)4/h6-13,19H,5,14H2,1-4H3,(H,23,26)(H,24,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.461 g/mol  logS: -5.57384  SlogP: 4.4241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479213  Sterimol/B1: 2.38273  Sterimol/B2: 3.3939  Sterimol/B3: 3.6938
  Sterimol/B4: 9.96518  Sterimol/L: 18.6549 
 
 Surface and Volume Properties
  Accessible surface: 664.434  Positive charged surface: 420.111  Negative charged surface: 244.323  Volume: 372.75
  Hydrophobic surface: 470.179  Hydrophilic surface: 194.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00559436
CHEMBLOCK-ZINC04581051