NCID-ZINC05648653

MMsINC code: MMs02483043

• Type: Neutral
• Formula: C₂₀H₂₄O₆
• SMILES: O1C(CC2(C3CCCC4(OC4)C3(CO)C(=O)CC2C)C1=O)c1ccoc1
• InChI: InChI=1/C20H24O6/c1-12-7-16(22)20(10-21)15(3-2-5-18(20)11-25-18)19(12)8-14(26-17(19)23)13-4-6-24-9-13/h4,6,9,12,14-15,21H,2-3,5,7-8,10-11H2,1H3/t12-,14-,15-,18-,19-,20-/m1/s1

Potential Energy
Epot(MMFF94)=111.805 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 360.406 g/mol
• logS: -3.28992
• SlogP: 2.5062
• Reactive groups: 1

Topological Properties

• Globularity: 0.245135
• Sterimol/B1: 2.11654
• Sterimol/B2: 3.63786
• Sterimol/B3: 4.96146
• Sterimol/B4: 7.80205
• Sterimol/L: 14.3823

Surface and Volume Properties

• Accessible surface: 532.164
• Positive charged surface: 299.906
• Negative charged surface: 232.259
• Volume: 327.625
• Hydrophobic surface: 389.903
• Hydrophilic surface: 142.261

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• 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