NCID-ZINC05641851

MMsINC code: MMs02482558

• Type: Neutral
• Formula: C₂₅H₃₂O₈
• SMILES: O1C(C2(C3=CC(OC4CC5C(C(C34C)C(O)C2)(C)C(O)C(=O)C=C5C)=O)C)C(CC1=O)CO
• InChI: InChI=1/C25H32O8/c1-11-5-14(27)21(31)24(3)13(11)7-17-25(4)16(8-19(30)32-17)23(2,9-15(28)20(24)25)22-12(10-26)6-18(29)33-22/h5,8,12-13,15,17,20-22,26,28,31H,6-7,9-10H2,1-4H3/t12-,13+,15+,17+,20+,21+,22-,23+,24-,25+/m0/s1

Potential Energy
Epot(MMFF94)=390.555 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 460.523 g/mol
• logS: -2.61564
• SlogP: 1.0717
• Reactive groups: 1

Topological Properties

• Globularity: 0.199366
• Sterimol/B1: 3.6206
• Sterimol/B2: 5.05091
• Sterimol/B3: 5.40658
• Sterimol/B4: 6.08349
• Sterimol/L: 14.857

Surface and Volume Properties

• Accessible surface: 612.151
• Positive charged surface: 371.253
• Negative charged surface: 240.898
• Volume: 403.625
• Hydrophobic surface: 308.172
• Hydrophilic surface: 303.979

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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