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FDA-ZINC03830339

 MMsINC code: MMs01726126
Type: Neutral
Formula: C17H25NO3
SMILES:   O(CC(O)CNC(C)(C)C)c1c2c(ccc1)C(=O)CCC2
InChI:   InChI=1/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.391 g/mol  logS: -2.55376  SlogP: 2.33337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418827  Sterimol/B1: 2.33777  Sterimol/B2: 4.75083  Sterimol/B3: 4.90189
  Sterimol/B4: 5.09894  Sterimol/L: 17.2628 
 
 Surface and Volume Properties
  Accessible surface: 563.875  Positive charged surface: 386.12  Negative charged surface: 177.755  Volume: 299.5
  Hydrophobic surface: 416.891  Hydrophilic surface: 146.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01726127
FDA-ZINC03830339