PUBCHEM-ZINC01280599

MMsINC code: MMs02792858

• Type: Neutral
• Formula: C₂₅H₃₄O₄
• SMILES: O(C(=O)C)c1ccc(OC(=O)C)cc1CC1(C2CCCC(=C)C2(CCC1C)C)C
• InChI: InChI=1/C25H34O4/c1-16-8-7-9-23-24(16,5)13-12-17(2)25(23,6)15-20-14-21(28-18(3)26)10-11-22(20)29-19(4)27/h10-11,14,17,23H,1,7-9,12-13,15H2,2-6H3/t17-,23+,24+,25+/m0/s1

Potential Energy
Epot(MMFF94)=221.707 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 398.543 g/mol
• logS: -8.41052
• SlogP: 5.87847
• Reactive groups: 0

Topological Properties

• Globularity: 0.184058
• Sterimol/B1: 2.40955
• Sterimol/B2: 5.22863
• Sterimol/B3: 5.3151
• Sterimol/B4: 8.79634
• Sterimol/L: 14.7811

Surface and Volume Properties

• Accessible surface: 623.37
• Positive charged surface: 394.575
• Negative charged surface: 228.795
• Volume: 403.5
• Hydrophobic surface: 482.971
• Hydrophilic surface: 140.399

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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