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IBS-ZINC05576848

 MMsINC code: MMs01956925
Type: Neutral
Formula: C12H19NO5
SMILES:   O(C(=O)C1CCN(CC1)C(=O)C(OCC)=O)CC
InChI:   InChI=1/C12H19NO5/c1-3-17-11(15)9-5-7-13(8-6-9)10(14)12(16)18-4-2/h9H,3-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.286 g/mol  logS: -1.43674  SlogP: 0.3512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462225  Sterimol/B1: 2.37327  Sterimol/B2: 3.31436  Sterimol/B3: 3.49982
  Sterimol/B4: 6.53991  Sterimol/L: 16.9007 
 
 Surface and Volume Properties
  Accessible surface: 517.708  Positive charged surface: 384.178  Negative charged surface: 133.53  Volume: 245.625
  Hydrophobic surface: 361.39  Hydrophilic surface: 156.318
 
 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.