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PUBCHEM-ZINC06468833

 MMsINC code: MMs03750437
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+/m1/s1

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Potential Energy
Epot(MMFF94)=81.4707 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: 0.0683521  Sterimol/B1: 2.31026  Sterimol/B2: 2.71092  Sterimol/B3: 4.70124
  Sterimol/B4: 6.27088  Sterimol/L: 18.8044 
 
 Surface and Volume Properties
  Accessible surface: 606.471  Positive charged surface: 393.721  Negative charged surface: 212.751  Volume: 338.25
  Hydrophobic surface: 378.237  Hydrophilic surface: 228.234
 
 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


MMs03750438
PUBCHEM-ZINC06468833