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ANALYTICONDISCOVERY-ZINC04222712

 MMsINC code: MMs00031224
Type: Neutral
Formula: C16H25NO6
SMILES:   O1C2C(OCC2OCC(OC)=O)C(NC(=O)C2CCCCC2)C1
InChI:   InChI=1/C16H25NO6/c1-20-13(18)9-21-12-8-23-14-11(7-22-15(12)14)17-16(19)10-5-3-2-4-6-10/h10-12,14-15H,2-9H2,1H3,(H,17,19)/t11-,12+,14+,15+/m0/s1

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Potential Energy
Epot(MMFF94)=95.7346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.377 g/mol  logS: -2.7514  SlogP: 0.4073  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0467421  Sterimol/B1: 2.18929  Sterimol/B2: 3.76332  Sterimol/B3: 3.80724
  Sterimol/B4: 6.28631  Sterimol/L: 20.0443 
 
 Surface and Volume Properties
  Accessible surface: 603.08  Positive charged surface: 490.148  Negative charged surface: 112.933  Volume: 311
  Hydrophobic surface: 489.971  Hydrophilic surface: 113.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.