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PEPTECH-ZINC04241497

MMsINC code: MMs02617303

Type: Neutral
Formula: C19H25NO4
SMILES:   O(C(C)(C)C)C(=O)N1CC(CC1C(O)=O)C\C=C\c1ccccc1
InChI:   InChI=1/C19H25NO4/c1-19(2,3)24-18(23)20-13-15(12-16(20)17(21)22)11-7-10-14-8-5-4-6-9-14/h4-10,15-16H,11-13H2,1-3H3,(H,21,22)/b10-7+/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=68.5174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.412 g/mol  logS: -3.92089  SlogP: 3.8001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708905  Sterimol/B1: 2.42213  Sterimol/B2: 3.79504  Sterimol/B3: 4.96621
  Sterimol/B4: 7.70411  Sterimol/L: 16.4833 
 
 Surface and Volume Properties
  Accessible surface: 625.013  Positive charged surface: 398.059  Negative charged surface: 226.955  Volume: 333
  Hydrophobic surface: 469.669  Hydrophilic surface: 155.344
 
 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


MMs02617304
PEPTECH-ZINC04241497