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PUBCHEM-ZINC06467904

 MMsINC code: MMs03749589
Type: Neutral
Formula: C18H28O7
SMILES:   O1C(C(O)C(CCCC(=O)C)C)C(CC1C1(OC(=O)CC1)C)C(O)=O
InChI:   InChI=1/C18H28O7/c1-10(5-4-6-11(2)19)15(21)16-12(17(22)23)9-13(24-16)18(3)8-7-14(20)25-18/h10,12-13,15-16,21H,4-9H2,1-3H3,(H,22,23)/t10-,12+,13+,15-,16-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=76.8426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.415 g/mol  logS: -1.62919  SlogP: 1.6967  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0974922  Sterimol/B1: 1.969  Sterimol/B2: 5.2474  Sterimol/B3: 5.63897
  Sterimol/B4: 6.21006  Sterimol/L: 17.7345 
 
 Surface and Volume Properties
  Accessible surface: 608.481  Positive charged surface: 404.694  Negative charged surface: 203.788  Volume: 338.625
  Hydrophobic surface: 393.327  Hydrophilic surface: 215.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs03749590
PUBCHEM-ZINC06467904