PUBCHEM-ZINC06467905

MMsINC code: MMs03749591

• 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

Potential Energy
Epot(MMFF94)=75.3361 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: 0.104774
• Sterimol/B1: 1.969
• Sterimol/B2: 5.44785
• Sterimol/B3: 5.49474
• Sterimol/B4: 6.16594
• Sterimol/L: 17.6047

Surface and Volume Properties

• Accessible surface: 610.957
• Positive charged surface: 408.13
• Negative charged surface: 202.826
• Volume: 336.75
• Hydrophobic surface: 384.988
• Hydrophilic surface: 225.969

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