MICROSOURCE-ZINC03978685

MMsINC code: MMs02189341

• Type: Neutral
• Formula: C₂₄H₃₆O₃
• SMILES: O=C1CC2CCC3C4CCC(C(CCC(O)=O)C)C4(C=CC3C2(CC1)C)C
• InChI: InChI=1/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h11,13,15-16,18-21H,4-10,12,14H2,1-3H3,(H,26,27)/t15-,16-,18-,19-,20-,21+,23+,24-/m1/s1

Potential Energy
Epot(MMFF94)=167.378 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 372.549 g/mol
• logS: -6.96528
• SlogP: 5.4913
• Reactive groups: 0

Topological Properties

• Globularity: 0.12616
• Sterimol/B1: 2.53423
• Sterimol/B2: 3.73221
• Sterimol/B3: 4.37228
• Sterimol/B4: 7.20983
• Sterimol/L: 15.4603

Surface and Volume Properties

• Accessible surface: 590.771
• Positive charged surface: 403.533
• Negative charged surface: 187.239
• Volume: 378.125
• Hydrophobic surface: 395.564
• Hydrophilic surface: 195.207

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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