NCID-ZINC05923012

MMsINC code: MMs02511412

• Type: Ionized
• Formula: C₃₀H₄₅O₅-
• SMILES: OC1C(CO)(C)C2(C(=C3CC=C4C5CC(CCC5(CCC4(C)C3(CC2)C)C(=O)[O-])(C)C)CC1O)C
• InChI: InChI=1/C30H46O5/c1-25(2)9-13-30(24(34)35)14-12-27(4)19(21(30)16-25)8-7-18-20-15-22(32)23(33)29(6,17-31)28(20,5)11-10-26(18,27)3/h8,21-23,31-33H,7,9-17H2,1-6H3,(H,34,35)/p-1/t21-,22-,23-,26+,27+,28-,29+,30-/m0/s1

Potential Energy
Epot(MMFF94)=150.107 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 485.685 g/mol
• logS: -6.73403
• SlogP: 3.9063
• Reactive groups: 0

Topological Properties

• Globularity: 0.135039
• Sterimol/B1: 3.37076
• Sterimol/B2: 3.69219
• Sterimol/B3: 5.83118
• Sterimol/B4: 6.97787
• Sterimol/L: 16.7979

Surface and Volume Properties

• Accessible surface: 667.495
• Positive charged surface: 468.546
• Negative charged surface: 198.949
• Volume: 494.375
• Hydrophobic surface: 426.555
• Hydrophilic surface: 240.94

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 2
• 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