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BACHEM-ZINC02572517

 MMsINC code: MMs00484471
Type: Neutral
Formula: C17H22N2O4
SMILES:   O(C(C)(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O
InChI:   InChI=1/C17H22N2O4/c1-17(2,3)23-16(21)19-14(15(20)22-4)9-11-10-18-13-8-6-5-7-12(11)13/h5-8,10,14,18H,9H2,1-4H3,(H,19,21)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.373 g/mol  logS: -3.349  SlogP: 2.77667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185459  Sterimol/B1: 3.52612  Sterimol/B2: 4.3444  Sterimol/B3: 5.31727
  Sterimol/B4: 8.29867  Sterimol/L: 12.3593 
 
 Surface and Volume Properties
  Accessible surface: 579.154  Positive charged surface: 394.995  Negative charged surface: 181.661  Volume: 311.75
  Hydrophobic surface: 428.429  Hydrophilic surface: 150.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.