NCID-ZINC04411140

MMsINC code: MMs02385812

• Type: Neutral
• Formula: C₂₆H₃₄O₇
• SMILES: O1C=C(C=CC1=O)C1CCC2(O)C1(CCC1C2(O)CC(OC(=O)C)C2=CC(O)CCC12C)C
• InChI: InChI=1/C26H34O7/c1-15(27)33-20-13-25(30)21(23(2)9-6-17(28)12-19(20)23)8-10-24(3)18(7-11-26(24,25)31)16-4-5-22(29)32-14-16/h4-5,12,14,17-18,20-21,28,30-31H,6-11,13H2,1-3H3/t17-,18-,20-,21+,23+,24+,25+,26-/m1/s1

Potential Energy
Epot(MMFF94)=188.174 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 458.551 g/mol
• logS: -3.96942
• SlogP: 2.6946
• Reactive groups: 0

Topological Properties

• Globularity: 0.201655
• Sterimol/B1: 2.11222
• Sterimol/B2: 3.46795
• Sterimol/B3: 5.5774
• Sterimol/B4: 9.63612
• Sterimol/L: 15.0461

Surface and Volume Properties

• Accessible surface: 639.777
• Positive charged surface: 409.269
• Negative charged surface: 230.508
• Volume: 427.625
• Hydrophobic surface: 430.655
• Hydrophilic surface: 209.122

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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: 0