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CHEMBLOCK-ZINC03623822

 MMsINC code: MMs00538631
Type: Neutral
Formula: C22H27NO4
SMILES:   O(C(C)C)c1ccc(cc1)C(NC(=O)CCCc1ccccc1)CC(O)=O
InChI:   InChI=1/C22H27NO4/c1-16(2)27-19-13-11-18(12-14-19)20(15-22(25)26)23-21(24)10-6-9-17-7-4-3-5-8-17/h3-5,7-8,11-14,16,20H,6,9-10,15H2,1-2H3,(H,23,24)(H,25,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.461 g/mol  logS: -4.34008  SlogP: 4.22417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038753  Sterimol/B1: 3.38592  Sterimol/B2: 4.24643  Sterimol/B3: 4.92919
  Sterimol/B4: 6.20357  Sterimol/L: 21.3343 
 
 Surface and Volume Properties
  Accessible surface: 696.482  Positive charged surface: 439.857  Negative charged surface: 256.624  Volume: 373.125
  Hydrophobic surface: 532.719  Hydrophilic surface: 163.763
 
 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


MMs00538632
CHEMBLOCK-ZINC03623822