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PEPTECH-ZINC04241298

 MMsINC code: MMs02617213
Type: Neutral
Formula: C17H23NO4
SMILES:   O(C(C)(C)C)C(=O)N1CC(CC1C(O)=O)Cc1ccccc1
InChI:   InChI=1/C17H23NO4/c1-17(2,3)22-16(21)18-11-13(10-14(18)15(19)20)9-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,19,20)/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.374 g/mol  logS: -2.96772  SlogP: 2.93927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12606  Sterimol/B1: 2.29162  Sterimol/B2: 4.40954  Sterimol/B3: 4.90647
  Sterimol/B4: 7.1023  Sterimol/L: 13.6822 
 
 Surface and Volume Properties
  Accessible surface: 566.537  Positive charged surface: 367.239  Negative charged surface: 199.298  Volume: 303.125
  Hydrophobic surface: 418.727  Hydrophilic surface: 147.81
 
 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


MMs02617214
PEPTECH-ZINC04241298