NCID-ZINC04994516

MMsINC code: MMs02425678

• Type: Neutral
• Formula: C₃₀H₄₆O₇
• SMILES: OC1CC2(C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC2(C)C1C(O)(C(=O)CCC(O)(C)C)C)C
• InChI: InChI=1/C30H46O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,17-20,23,31-32,36-37H,10-15H2,1-8H3/t17-,18+,19+,20-,23+,27-,28+,29-,30-/m1/s1

Potential Energy
Epot(MMFF94)=341.507 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 518.691 g/mol
• logS: -3.7673
• SlogP: 3.1525
• Reactive groups: 1

Topological Properties

• Globularity: 0.13772
• Sterimol/B1: 3.71034
• Sterimol/B2: 4.88166
• Sterimol/B3: 5.46957
• Sterimol/B4: 7.0964
• Sterimol/L: 16.6351

Surface and Volume Properties

• Accessible surface: 728.183
• Positive charged surface: 482.191
• Negative charged surface: 245.991
• Volume: 501.25
• Hydrophobic surface: 413.427
• Hydrophilic surface: 314.756

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• 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: 1