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IBS-ZINC02235014

 MMsINC code: MMs01811436
Type: Neutral
Formula: C11H19NO5
SMILES:   O1CCN(CC1)C(CC(O)=O)C(OC(C)C)=O
InChI:   InChI=1/C11H19NO5/c1-8(2)17-11(15)9(7-10(13)14)12-3-5-16-6-4-12/h8-9H,3-7H2,1-2H3,(H,13,14)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.275 g/mol  logS: -0.72026  SlogP: 0.1135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101385  Sterimol/B1: 2.9543  Sterimol/B2: 3.09716  Sterimol/B3: 3.38436
  Sterimol/B4: 7.19746  Sterimol/L: 13.0953 
 
 Surface and Volume Properties
  Accessible surface: 460.811  Positive charged surface: 347.632  Negative charged surface: 113.179  Volume: 230
  Hydrophobic surface: 316.095  Hydrophilic surface: 144.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.