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IBS-ZINC06624382

 MMsINC code: MMs01958441
Type: Neutral
Formula: C15H18O7
SMILES:   O1C2C3OC(=O)C4C5OC5C(O)(C(C2C(O)(C)C)C1=O)C34C
InChI:   InChI=1/C15H18O7/c1-13(2,18)4-5-11(16)21-7(4)9-14(3)6(12(17)22-9)8-10(20-8)15(5,14)19/h4-10,18-19H,1-3H3/t4-,5+,6-,7+,8-,9+,10-,14+,15-/m0/s1

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Potential Energy
Epot(MMFF94)=170.151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.302 g/mol  logS: -1.41045  SlogP: -1.0113  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.390879  Sterimol/B1: 1.97633  Sterimol/B2: 3.40448  Sterimol/B3: 5.06296
  Sterimol/B4: 6.43699  Sterimol/L: 10.7955 
 
 Surface and Volume Properties
  Accessible surface: 426.698  Positive charged surface: 247.75  Negative charged surface: 178.948  Volume: 255.5
  Hydrophobic surface: 204.45  Hydrophilic surface: 222.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.