ASINEX-ZINC04712971

MMsINC code: MMs00362425

• Type: Neutral
• Formula: C₂₅H₃₆O₆
• SMILES: O(C(=O)C)C1CC2=CCC3C4CCC(O)(C(=O)COC(=O)C)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C25H36O6/c1-15(26)30-14-22(28)25(29)12-9-21-19-6-5-17-13-18(31-16(2)27)7-10-23(17,3)20(19)8-11-24(21,25)4/h5,18-21,29H,6-14H2,1-4H3/t18-,19-,20+,21+,23-,24-,25+/m0/s1

Potential Energy
Epot(MMFF94)=245.198 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 432.557 g/mol
• logS: -4.98168
• SlogP: 3.7442
• Reactive groups: 1

Topological Properties

• Globularity: 0.191325
• Sterimol/B1: 2.46457
• Sterimol/B2: 3.30106
• Sterimol/B3: 5.00016
• Sterimol/B4: 10.5239
• Sterimol/L: 14.6468

Surface and Volume Properties

• Accessible surface: 629.263
• Positive charged surface: 426.678
• Negative charged surface: 202.585
• Volume: 415.625
• Hydrophobic surface: 472.032
• Hydrophilic surface: 157.231

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