NCID-ZINC06041787

MMsINC code: MMs02519958

• Type: Neutral
• Formula: C₁₈H₂₄O₅
• SMILES: OC12CCC3C4CCC(=O)C4(CCC3C1(O)C=CC(=O)C2O)C
• InChI: InChI=1/C18H24O5/c1-16-7-5-12-10(11(16)2-3-14(16)20)4-8-18(23)15(21)13(19)6-9-17(12,18)22/h6,9-12,15,21-23H,2-5,7-8H2,1H3/t10-,11+,12-,15+,16+,17+,18+/m1/s1

Potential Energy
Epot(MMFF94)=136.328 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 320.385 g/mol
• logS: -1.82481
• SlogP: 0.7538
• Reactive groups: 1

Topological Properties

• Globularity: 0.192039
• Sterimol/B1: 2.19938
• Sterimol/B2: 4.15207
• Sterimol/B3: 4.30112
• Sterimol/B4: 5.93921
• Sterimol/L: 13.4026

Surface and Volume Properties

• Accessible surface: 479.473
• Positive charged surface: 315.945
• Negative charged surface: 163.527
• Volume: 295.625
• Hydrophobic surface: 289.067
• Hydrophilic surface: 190.406

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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