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KEYORGANICS-ZINC04108589

 MMsINC code: MMs02124100
Type: Neutral
Formula: C12H19NO5
SMILES:   O1CCC(NC(=O)CC2(OCCO2)CCC)C1=O
InChI:   InChI=1/C12H19NO5/c1-2-4-12(17-6-7-18-12)8-10(14)13-9-3-5-16-11(9)15/h9H,2-8H2,1H3,(H,13,14)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.286 g/mol  logS: -1.93809  SlogP: 0.3514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722386  Sterimol/B1: 1.969  Sterimol/B2: 3.16277  Sterimol/B3: 3.39032
  Sterimol/B4: 7.574  Sterimol/L: 13.6089 
 
 Surface and Volume Properties
  Accessible surface: 486.328  Positive charged surface: 372.449  Negative charged surface: 113.879  Volume: 240.25
  Hydrophobic surface: 354.671  Hydrophilic surface: 131.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.