MDPI-ZINC04273446

MMsINC code: MMs02186590

• Type: Neutral
• Formula: C₃₀H₄₈O₄
• SMILES: OC1C(C2CCC3(C(CC=C4C5CC(CCC5(CCC34C)C(O)=O)(C)C)C2(CC1O)C)C)(C)C
• InChI: InChI=1/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23-,27-,28+,29+,30-/m0/s1

Potential Energy
Epot(MMFF94)=219.09 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 472.71 g/mol
• logS: -7.90399
• SlogP: 6.2044
• Reactive groups: 0

Topological Properties

• Globularity: 0.130836
• Sterimol/B1: 2.99998
• Sterimol/B2: 3.38427
• Sterimol/B3: 5.20656
• Sterimol/B4: 7.0131
• Sterimol/L: 16.8338

Surface and Volume Properties

• Accessible surface: 657.969
• Positive charged surface: 459.117
• Negative charged surface: 198.852
• Volume: 479.625
• Hydrophobic surface: 414.049
• Hydrophilic surface: 243.92

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0