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IBS-ZINC02267713

 MMsINC code: MMs01819291
Type: Neutral
Formula: C12H21NO4
SMILES:   O1CCN(CC1)C(=O)CCCOC(=O)CCC
InChI:   InChI=1/C12H21NO4/c1-2-4-12(15)17-8-3-5-11(14)13-6-9-16-10-7-13/h2-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.5008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.303 g/mol  logS: -1.16481  SlogP: 0.9687  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0262252  Sterimol/B1: 2.94993  Sterimol/B2: 3.24861  Sterimol/B3: 3.56348
  Sterimol/B4: 4.24351  Sterimol/L: 17.9722 
 
 Surface and Volume Properties
  Accessible surface: 507.706  Positive charged surface: 410.208  Negative charged surface: 97.4985  Volume: 244.125
  Hydrophobic surface: 402.857  Hydrophilic surface: 104.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.