NCID-ZINC05439456

MMsINC code: MMs02462857

• Type: Neutral
• Formula: C₂₇H₃₄O₇
• SMILES: O1C=C(C=CC1=O)C1C2(C3(OC3C1OC=O)C1C(CC2)C2(C(CC(OC(=O)C)CC2)CC1)C)C
• InChI: InChI=1/C27H34O7/c1-15(29)33-18-8-10-25(2)17(12-18)5-6-20-19(25)9-11-26(3)22(16-4-7-21(30)31-13-16)23(32-14-28)24-27(20,26)34-24/h4,7,13-14,17-20,22-24H,5-6,8-12H2,1-3H3/t17-,18-,19+,20-,22+,23-,24+,25-,26+,27+/m1/s1

Potential Energy
Epot(MMFF94)=252.03 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 470.562 g/mol
• logS: -6.07042
• SlogP: 3.8567
• Reactive groups: 1

Topological Properties

• Globularity: 0.126094
• Sterimol/B1: 3.10262
• Sterimol/B2: 4.00955
• Sterimol/B3: 4.9481
• Sterimol/B4: 6.84431
• Sterimol/L: 18.4458

Surface and Volume Properties

• Accessible surface: 668.513
• Positive charged surface: 412.662
• Negative charged surface: 255.852
• Volume: 434.75
• Hydrophobic surface: 463.101
• Hydrophilic surface: 205.412

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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