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PEPTECH-ZINC02504871

 MMsINC code: MMs02616557
Type: Neutral
Formula: C19H29NO4
SMILES:   O(C(C)(C)C)C(=O)NC(Cc1ccc(cc1)C(C)(C)C)CC(O)=O
InChI:   InChI=1/C19H29NO4/c1-18(2,3)14-9-7-13(8-10-14)11-15(12-16(21)22)20-17(23)24-19(4,5)6/h7-10,15H,11-12H2,1-6H3,(H,20,23)(H,21,22)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.444 g/mol  logS: -4.54827  SlogP: 3.89457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115015  Sterimol/B1: 3.54952  Sterimol/B2: 4.04217  Sterimol/B3: 6.12788
  Sterimol/B4: 7.18261  Sterimol/L: 14.6802 
 
 Surface and Volume Properties
  Accessible surface: 622.44  Positive charged surface: 408.241  Negative charged surface: 214.198  Volume: 345.5
  Hydrophobic surface: 402.768  Hydrophilic surface: 219.672
 
 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


MMs02616558
PEPTECH-ZINC02504871