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AURORAFEINCHEMIE-ZINC06780047

 MMsINC code: MMs00481698
Type: Neutral
Formula: C18H27NO8
SMILES:   O1C(CO)C(O)C(O)C(NC(=O)C)C1OCc1cc(OC)c(OCC)cc1
InChI:   InChI=1/C18H27NO8/c1-4-25-12-6-5-11(7-13(12)24-3)9-26-18-15(19-10(2)21)17(23)16(22)14(8-20)27-18/h5-7,14-18,20,22-23H,4,8-9H2,1-3H3,(H,19,21)/t14-,15-,16-,17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.413 g/mol  logS: -1.67357  SlogP: -0.1794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668566  Sterimol/B1: 3.71103  Sterimol/B2: 3.86353  Sterimol/B3: 6.08481
  Sterimol/B4: 6.14801  Sterimol/L: 17.8135 
 
 Surface and Volume Properties
  Accessible surface: 679.12  Positive charged surface: 513.603  Negative charged surface: 165.517  Volume: 355.375
  Hydrophobic surface: 461.872  Hydrophilic surface: 217.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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.