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AURORAFEINCHEMIE-ZINC06780050

 MMsINC code: MMs00481701
Type: Neutral
Formula: C20H27NO6
SMILES:   O1C2C(OC1(C)C)C1OC(OC1OC2C(=O)NCc1ccc(cc1)C)(C)C
InChI:   InChI=1/C20H27NO6/c1-11-6-8-12(9-7-11)10-21-17(22)15-13-14(25-19(2,3)24-13)16-18(23-15)27-20(4,5)26-16/h6-9,13-16,18H,10H2,1-5H3,(H,21,22)/t13-,14+,15+,16-,18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.437 g/mol  logS: -4.46614  SlogP: 2.27412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104402  Sterimol/B1: 2.53431  Sterimol/B2: 4.1986  Sterimol/B3: 6.23829
  Sterimol/B4: 6.58977  Sterimol/L: 17.7928 
 
 Surface and Volume Properties
  Accessible surface: 652.277  Positive charged surface: 415.824  Negative charged surface: 236.454  Volume: 359.25
  Hydrophobic surface: 472.805  Hydrophilic surface: 179.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.