PUBCHEM-ZINC06031354

MMsINC code: MMs03503907

• Type: Neutral
• Formula: C₁₈H₂₄O₆
• SMILES: O1C(CC(O)CC(O)CCC\C=C\c2c(C1=O)c(O)cc(O)c2)C
• InChI: InChI=1/C18H24O6/c1-11-7-14(20)9-13(19)6-4-2-3-5-12-8-15(21)10-16(22)17(12)18(23)24-11/h3,5,8,10-11,13-14,19-22H,2,4,6-7,9H2,1H3/b5-3+/t11-,13-,14+/m1/s1

Potential Energy
Epot(MMFF94)=187.214 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 336.384 g/mol
• logS: -2.59551
• SlogP: 2.3422
• Reactive groups: 0

Topological Properties

• Globularity: 0.0704214
• Sterimol/B1: 2.19254
• Sterimol/B2: 2.53854
• Sterimol/B3: 3.39906
• Sterimol/B4: 10.4675
• Sterimol/L: 13.7996

Surface and Volume Properties

• Accessible surface: 535.02
• Positive charged surface: 367.188
• Negative charged surface: 167.832
• Volume: 314.625
• Hydrophobic surface: 323.76
• Hydrophilic surface: 211.26

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1