NCID-ZINC04991174

MMsINC code: MMs02425041

• Type: Neutral
• Formula: C₂₈H₃₆O₈
• SMILES: O1C=C(C=CC1=O)C1CCC2(O)C3C(CCC12C)C1(CCC(OC(=O)C)CC1(OC(=O)C)CC3)C=O
• InChI: InChI=1/C28H36O8/c1-17(30)35-20-6-11-26(16-29)22-7-10-25(3)21(19-4-5-24(32)34-15-19)9-13-28(25,33)23(22)8-12-27(26,14-20)36-18(2)31/h4-5,15-16,20-23,33H,6-14H2,1-3H3/t20-,21+,22-,23+,25+,26-,27-,28-/m0/s1

Potential Energy
Epot(MMFF94)=188.051 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 500.588 g/mol
• logS: -4.45983
• SlogP: 3.5535
• Reactive groups: 1

Topological Properties

• Globularity: 0.1097
• Sterimol/B1: 3.23158
• Sterimol/B2: 3.97323
• Sterimol/B3: 5.36857
• Sterimol/B4: 6.07899
• Sterimol/L: 19.4205

Surface and Volume Properties

• Accessible surface: 671.615
• Positive charged surface: 399.769
• Negative charged surface: 271.846
• Volume: 460.375
• Hydrophobic surface: 478.243
• Hydrophilic surface: 193.372

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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: 1
• Oprea's lead like rule: 0