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CHEMDIV-ZINC02482606

 MMsINC code: MMs00880262
Type: Neutral
Formula: C17H27NO4
SMILES:   O1C2(CC(OCC2)(C)C)C(CC1=O)C(=O)NC1CCCCC1
InChI:   InChI=1/C17H27NO4/c1-16(2)11-17(8-9-21-16)13(10-14(19)22-17)15(20)18-12-6-4-3-5-7-12/h12-13H,3-11H2,1-2H3,(H,18,20)/t13-,17+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.406 g/mol  logS: -2.7791  SlogP: 2.3262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1543  Sterimol/B1: 3.66853  Sterimol/B2: 3.80942  Sterimol/B3: 5.20406
  Sterimol/B4: 6.69777  Sterimol/L: 13.1495 
 
 Surface and Volume Properties
  Accessible surface: 524.688  Positive charged surface: 383.143  Negative charged surface: 141.545  Volume: 305.125
  Hydrophobic surface: 406.142  Hydrophilic surface: 118.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.