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PEPTECH-ZINC04241383

 MMsINC code: MMs02617246
Type: Neutral
Formula: C18H25NO4
SMILES:   O(C(C)(C)C)C(=O)N1CC(CC1C(O)=O)Cc1cc(ccc1)C
InChI:   InChI=1/C18H25NO4/c1-12-6-5-7-13(8-12)9-14-10-15(16(20)21)19(11-14)17(22)23-18(2,3)4/h5-8,14-15H,9-11H2,1-4H3,(H,20,21)/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.401 g/mol  logS: -3.44164  SlogP: 3.24769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123821  Sterimol/B1: 2.21169  Sterimol/B2: 2.78156  Sterimol/B3: 4.53065
  Sterimol/B4: 9.57957  Sterimol/L: 13.6162 
 
 Surface and Volume Properties
  Accessible surface: 592.416  Positive charged surface: 393.174  Negative charged surface: 199.242  Volume: 323.5
  Hydrophobic surface: 448.773  Hydrophilic surface: 143.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02617247
PEPTECH-ZINC04241383