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PUBCHEM-ZINC06050680

 MMsINC code: MMs03515225
Type: Neutral
Formula: C16H21NO5
SMILES:   O1c2c(OCC1C(OCC(=O)NC(CC)CC)=O)cccc2
InChI:   InChI=1/C16H21NO5/c1-3-11(4-2)17-15(18)10-21-16(19)14-9-20-12-7-5-6-8-13(12)22-14/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,17,18)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.346 g/mol  logS: -3.27318  SlogP: 1.6744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252008  Sterimol/B1: 2.44084  Sterimol/B2: 2.92542  Sterimol/B3: 3.57996
  Sterimol/B4: 6.60058  Sterimol/L: 18.2587 
 
 Surface and Volume Properties
  Accessible surface: 584.952  Positive charged surface: 395.203  Negative charged surface: 189.749  Volume: 293.75
  Hydrophobic surface: 458.048  Hydrophilic surface: 126.904
 
 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.