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AURORAFEINCHEMIE-ZINC04026616

 MMsINC code: MMs00461778
Type: Neutral
Formula: C14H25NO9
SMILES:   O1C(COC(=O)C(NC(OC(C)(C)C)=O)C)C(O)C(O)C(O)C1O
InChI:   InChI=1/C14H25NO9/c1-6(15-13(21)24-14(2,3)4)11(19)22-5-7-8(16)9(17)10(18)12(20)23-7/h6-10,12,16-18,20H,5H2,1-4H3,(H,15,21)/t6-,7-,8-,9+,10-,12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.352 g/mol  logS: -0.91899  SlogP: -1.7573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474502  Sterimol/B1: 1.969  Sterimol/B2: 4.12413  Sterimol/B3: 5.07581
  Sterimol/B4: 5.88539  Sterimol/L: 18.9065 
 
 Surface and Volume Properties
  Accessible surface: 620.929  Positive charged surface: 442.183  Negative charged surface: 178.746  Volume: 315.125
  Hydrophobic surface: 294.95  Hydrophilic surface: 325.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.