PUBCHEM-ZINC01997397

MMsINC code: MMs02840067

• Type: Neutral
• Formula: C₂₁H₂₆O₄
• SMILES: O(CC(O)CCc1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(O)=O
• InChI: InChI=1/C21H26O4/c1-21(2,3)17-9-4-15(5-10-17)6-11-18(22)14-25-19-12-7-16(8-13-19)20(23)24/h4-5,7-10,12-13,18,22H,6,11,14H2,1-3H3,(H,23,24)/t18-/m1/s1

Potential Energy
Epot(MMFF94)=92.4754 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 342.435 g/mol
• logS: -5.25284
• SlogP: 4.05477
• Reactive groups: 0

Topological Properties

• Globularity: 0.0376202
• Sterimol/B1: 2.98349
• Sterimol/B2: 4.30146
• Sterimol/B3: 4.31476
• Sterimol/B4: 4.95941
• Sterimol/L: 20.9254

Surface and Volume Properties

• Accessible surface: 649.9
• Positive charged surface: 409.54
• Negative charged surface: 240.361
• Volume: 351.125
• Hydrophobic surface: 454.906
• Hydrophilic surface: 194.994

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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