IBS-ZINC02113527

MMsINC code: MMs01788164

• Type: Neutral
• Formula: C₂₁H₃₀O₅
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C)C(=O)CO
• InChI: InChI=1/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20+,21-/m1/s1

Potential Energy
Epot(MMFF94)=136.923 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.466 g/mol
• logS: -2.93477
• SlogP: 1.7816
• Reactive groups: 1

Topological Properties

• Globularity: 0.19506
• Sterimol/B1: 2.48014
• Sterimol/B2: 3.26037
• Sterimol/B3: 5.41399
• Sterimol/B4: 5.63643
• Sterimol/L: 14.8713

Surface and Volume Properties

• Accessible surface: 542.257
• Positive charged surface: 370.992
• Negative charged surface: 171.265
• Volume: 344
• Hydrophobic surface: 328.066
• Hydrophilic surface: 214.191

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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