MICROSOURCE-ZINC03978837

MMsINC code: MMs02189448

• Type: Neutral
• Formula: C₃₀H₄₈O₄
• SMILES: OC1CCC2(C(CCC3(C2CC=C2C4CC(CCC4(C(O)=O)C(O)CC23C)(C)C)C)C1(C)C)C
• InChI: InChI=1/C30H48O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23+,27+,28-,29-,30-/m1/s1

Potential Energy
Epot(MMFF94)=208.16 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 472.71 g/mol
• logS: -7.59054
• SlogP: 6.2044
• Reactive groups: 0

Topological Properties

• Globularity: 0.110329
• Sterimol/B1: 2.18157
• Sterimol/B2: 3.49681
• Sterimol/B3: 6.34539
• Sterimol/B4: 7.05181
• Sterimol/L: 17.1166

Surface and Volume Properties

• Accessible surface: 662.983
• Positive charged surface: 480.008
• Negative charged surface: 182.975
• Volume: 479.25
• Hydrophobic surface: 424.617
• Hydrophilic surface: 238.366

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