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PUBCHEM-ZINC02519431

 MMsINC code: MMs02891872
Type: Neutral
Formula: C16H25NO5
SMILES:   o1nc(C)c(CCCCC(OC)=O)c1CCCCC(OC)=O
InChI:   InChI=1/C16H25NO5/c1-12-13(8-4-6-10-15(18)20-2)14(22-17-12)9-5-7-11-16(19)21-3/h4-11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.378 g/mol  logS: -2.26831  SlogP: 2.75456  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0641445  Sterimol/B1: 2.40922  Sterimol/B2: 2.84259  Sterimol/B3: 3.88327
  Sterimol/B4: 11.7286  Sterimol/L: 14.7932 
 
 Surface and Volume Properties
  Accessible surface: 617.451  Positive charged surface: 460.439  Negative charged surface: 157.013  Volume: 313.125
  Hydrophobic surface: 504.643  Hydrophilic surface: 112.808
 
 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.