IBS-ZINC02127446

MMsINC code: MMs01791829

• Type: Neutral
• Formula: C₃₀H₄₆O₇
• SMILES: O1C(C)(C2CCC3(O)C=4C(CCC23C)C(CC=O)(C)C(CC=O)C(=O)C=4)C(OC1(C)C)CCC(O)(C)C
• InChI: InChI=1/C30H46O7/c1-25(2,34)12-10-24-29(7,37-26(3,4)36-24)23-9-14-30(35)21-18-22(33)20(11-16-31)27(5,15-17-32)19(21)8-13-28(23,30)6/h16-20,23-24,34-35H,8-15H2,1-7H3/t19-,20-,23-,24+,27+,28-,29+,30-/m1/s1

Potential Energy
Epot(MMFF94)=262.886 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 518.691 g/mol
• logS: -4.41682
• SlogP: 4.3147
• Reactive groups: 1

Topological Properties

• Globularity: 0.115159
• Sterimol/B1: 2.31049
• Sterimol/B2: 3.94606
• Sterimol/B3: 4.84714
• Sterimol/B4: 7.97414
• Sterimol/L: 19.5268

Surface and Volume Properties

• Accessible surface: 748.822
• Positive charged surface: 486.908
• Negative charged surface: 261.914
• Volume: 508.75
• Hydrophobic surface: 446.925
• Hydrophilic surface: 301.897

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• 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