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AURORAFEINCHEMIE-ZINC04073932

 MMsINC code: MMs00466715
Type: Neutral
Formula: C19H26O7
SMILES:   O1C2C(C(=C)C1=O)C(OC(=O)C)C1(C(C(C2)C)C(OC(=O)C)CC1O)C
InChI:   InChI=1/C19H26O7/c1-8-6-12-15(9(2)18(23)26-12)17(25-11(4)21)19(5)14(22)7-13(16(8)19)24-10(3)20/h8,12-17,22H,2,6-7H2,1,3-5H3/t8-,12+,13+,14-,15-,16-,17+,19-/m1/s1

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Potential Energy
Epot(MMFF94)=151.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.41 g/mol  logS: -2.81101  SlogP: 1.3745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209714  Sterimol/B1: 2.89875  Sterimol/B2: 3.36656  Sterimol/B3: 5.4342
  Sterimol/B4: 6.10924  Sterimol/L: 15.0239 
 
 Surface and Volume Properties
  Accessible surface: 556.51  Positive charged surface: 345.654  Negative charged surface: 210.856  Volume: 336.5
  Hydrophobic surface: 354.091  Hydrophilic surface: 202.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.