NCID-ZINC05707419

MMsINC code: MMs02488275

• Type: Neutral
• Formula: C₃₂H₄₂O₈
• SMILES: O(C(=O)C)C12C(C3C=C(CC4C(C=C(C)C4=O)C3(O)C(C)C1OC(=O)\C=C/C=C/CCC)COC(=O)C)C2(C)C
• InChI: InChI=1/C32H42O8/c1-8-9-10-11-12-13-26(35)39-29-19(3)31(37)24-14-18(2)27(36)23(24)15-22(17-38-20(4)33)16-25(31)28-30(6,7)32(28,29)40-21(5)34/h10-14,16,19,23-25,28-29,37H,8-9,15,17H2,1-7H3/b11-10+,13-12-/t19-,23+,24-,25+,28-,29-,31+,32-/m1/s1

Potential Energy
Epot(MMFF94)=202.418 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 554.68 g/mol
• logS: -5.81845
• SlogP: 4.4202
• Reactive groups: 1

Topological Properties

• Globularity: 0.138719
• Sterimol/B1: 3.02359
• Sterimol/B2: 5.42616
• Sterimol/B3: 7.12141
• Sterimol/B4: 9.14413
• Sterimol/L: 20.3722

Surface and Volume Properties

• Accessible surface: 889.476
• Positive charged surface: 583.361
• Negative charged surface: 306.116
• Volume: 538.625
• Hydrophobic surface: 702.434
• Hydrophilic surface: 187.042

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: 1