SIAL-ZINC04532044

MMsINC code: MMs03918129

• Type: Neutral
• Formula: C₂₅H₃₄O₆
• SMILES: O(C(=O)C)C1CC2C(C3CCC(C(=O)COC(=O)C)C13C)CCC1=CC(=O)CCC12C
• InChI: InChI=1/C25H34O6/c1-14(26)30-13-22(29)20-8-7-19-18-6-5-16-11-17(28)9-10-24(16,3)21(18)12-23(25(19,20)4)31-15(2)27/h11,18-21,23H,5-10,12-13H2,1-4H3/t18-,19-,20+,21-,23-,24-,25+/m1/s1

Potential Energy
Epot(MMFF94)=184.179 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 430.541 g/mol
• logS: -5.07028
• SlogP: 3.8083
• Reactive groups: 1

Topological Properties

• Globularity: 0.610231
• Sterimol/B1: 2.41805
• Sterimol/B2: 3.97838
• Sterimol/B3: 7.71842
• Sterimol/B4: 10.4042
• Sterimol/L: 13.1477

Surface and Volume Properties

• Accessible surface: 634.06
• Positive charged surface: 403.173
• Negative charged surface: 230.886
• Volume: 411.875
• Hydrophobic surface: 482.602
• Hydrophilic surface: 151.458

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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