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BACHEM-ZINC02389806

 MMsINC code: MMs00482980
Type: Neutral
Formula: C18H27NO4
SMILES:   O(C(C)(C)C)C(=O)NC(Cc1ccc(cc1)C(C)(C)C)C(O)=O
InChI:   InChI=1/C18H27NO4/c1-17(2,3)13-9-7-12(8-10-13)11-14(15(20)21)19-16(22)23-18(4,5)6/h7-10,14H,11H2,1-6H3,(H,19,22)(H,20,21)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.417 g/mol  logS: -4.66635  SlogP: 3.50447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104644  Sterimol/B1: 3.52972  Sterimol/B2: 3.89784  Sterimol/B3: 4.91755
  Sterimol/B4: 6.79639  Sterimol/L: 14.976 
 
 Surface and Volume Properties
  Accessible surface: 603.469  Positive charged surface: 392.467  Negative charged surface: 211.003  Volume: 329.125
  Hydrophobic surface: 385.726  Hydrophilic surface: 217.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00482981
BACHEM-ZINC02389806