PUBCHEM-ZINC06037986

MMsINC code: MMs03508070

• Type: Neutral
• Formula: C₂₃H₃₄O₆
• SMILES: O1C(CC(O)CC1=O)CCC1C2C(=CC(CC2OC(=O)CC(O)C)C)C=CC1C
• InChI: InChI=1/C23H34O6/c1-13-8-16-5-4-14(2)19(7-6-18-11-17(25)12-22(27)28-18)23(16)20(9-13)29-21(26)10-15(3)24/h4-5,8,13-15,17-20,23-25H,6-7,9-12H2,1-3H3/t13-,14-,15-,17+,18-,19-,20+,23+/m1/s1

Potential Energy
Epot(MMFF94)=152.621 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.519 g/mol
• logS: -3.30822
• SlogP: 2.9203
• Reactive groups: 1

Topological Properties

• Globularity: 0.212585
• Sterimol/B1: 2.45424
• Sterimol/B2: 3.40401
• Sterimol/B3: 6.42531
• Sterimol/B4: 9.64277
• Sterimol/L: 17.2188

Surface and Volume Properties

• Accessible surface: 670.243
• Positive charged surface: 479.12
• Negative charged surface: 191.123
• Volume: 395.875
• Hydrophobic surface: 432.995
• Hydrophilic surface: 237.248

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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