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ASINEX-ZINC01328781

 MMsINC code: MMs00236381
Type: Neutral
Formula: C15H25NO4
SMILES:   O1CCCC1C(OC(C(C)C)C(=O)NC1CCCC1)=O
InChI:   InChI=1/C15H25NO4/c1-10(2)13(14(17)16-11-6-3-4-7-11)20-15(18)12-8-5-9-19-12/h10-13H,3-9H2,1-2H3,(H,16,17)/t12-,13+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.368 g/mol  logS: -2.55297  SlogP: 1.792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697118  Sterimol/B1: 2.50099  Sterimol/B2: 2.72978  Sterimol/B3: 4.68881
  Sterimol/B4: 5.80326  Sterimol/L: 16.0471 
 
 Surface and Volume Properties
  Accessible surface: 538.818  Positive charged surface: 397.732  Negative charged surface: 141.086  Volume: 285.25
  Hydrophobic surface: 432.959  Hydrophilic surface: 105.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.