NCID-ZINC05923012

MMsINC code: MMs02511411

• Type: Neutral
• Formula: C₃₀H₄₆O₅
• 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)/t21-,22-,23-,26+,27+,28-,29+,30-/m0/s1

Potential Energy
Epot(MMFF94)=351.65 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 486.693 g/mol
• logS: -6.47358
• SlogP: 5.241
• Reactive groups: 0

Topological Properties

• Globularity: 0.188432
• Sterimol/B1: 3.22302
• Sterimol/B2: 3.5294
• Sterimol/B3: 5.47054
• Sterimol/B4: 7.53867
• Sterimol/L: 15.1055

Surface and Volume Properties

• Accessible surface: 657.388
• Positive charged surface: 478.241
• Negative charged surface: 179.148
• Volume: 474.5
• Hydrophobic surface: 390.641
• Hydrophilic surface: 266.747

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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