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AURORAFEINCHEMIE-ZINC04083559

 MMsINC code: MMs00467495
Type: Neutral
Formula: C17H29NO6
SMILES:   O1C2C(OC(OC2)(C)C)C(O)C(NC(=O)C)C1OC1CCCCC1
InChI:   InChI=1/C17H29NO6/c1-10(19)18-13-14(20)15-12(9-21-17(2,3)24-15)23-16(13)22-11-7-5-4-6-8-11/h11-16,20H,4-9H2,1-3H3,(H,18,19)/t12-,13-,14+,15+,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.42 g/mol  logS: -2.49842  SlogP: 1.0777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147664  Sterimol/B1: 2.28998  Sterimol/B2: 3.51718  Sterimol/B3: 4.72372
  Sterimol/B4: 10.0223  Sterimol/L: 14.3813 
 
 Surface and Volume Properties
  Accessible surface: 586.38  Positive charged surface: 446.097  Negative charged surface: 140.282  Volume: 327.625
  Hydrophobic surface: 466.429  Hydrophilic surface: 119.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.