CHEMDIV-ZINC04995051

MMsINC code: MMs00977628

• Type: Neutral
• Formula: C₂₄H₃₄O₅
• SMILES: OC1(C(=O)COC(=O)C)C2(C(CC1C)C1C(=CC2)C2(C(CC(=O)CC2)CC1)C)C
• InChI: InChI=1/C24H34O5/c1-14-11-20-18-6-5-16-12-17(26)7-9-22(16,3)19(18)8-10-23(20,4)24(14,28)21(27)13-29-15(2)25/h8,14,16,18,20,28H,5-7,9-13H2,1-4H3/t14-,16-,18-,20-,22+,23+,24-/m1/s1

Potential Energy
Epot(MMFF94)=202.594 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.531 g/mol
• logS: -4.14612
• SlogP: 3.6276
• Reactive groups: 1

Topological Properties

• Globularity: 0.170834
• Sterimol/B1: 2.54009
• Sterimol/B2: 3.06305
• Sterimol/B3: 6.5886
• Sterimol/B4: 6.93506
• Sterimol/L: 16.126

Surface and Volume Properties

• Accessible surface: 619.683
• Positive charged surface: 417.816
• Negative charged surface: 201.867
• Volume: 389
• Hydrophobic surface: 438.225
• Hydrophilic surface: 181.458

Pharmacophoric Properties

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