FDA-ZINC03830778

MMsINC code: MMs01726696

• Type: Neutral
• Formula: C₂₅H₃₆O₃
• SMILES: O(C(=O)CCCCCC)C1CCC2C3C(CCC12C)c1c(cc(O)cc1)CC3
• InChI: InChI=1/C25H36O3/c1-3-4-5-6-7-24(27)28-23-13-12-22-21-10-8-17-16-18(26)9-11-19(17)20(21)14-15-25(22,23)2/h9,11,16,20-23,26H,3-8,10,12-15H2,1-2H3/t20-,21-,22-,23+,25-/m0/s1

Potential Energy
Epot(MMFF94)=109.459 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 384.56 g/mol
• logS: -7.09911
• SlogP: 6.13047
• Reactive groups: 1

Topological Properties

• Globularity: 0.0540244
• Sterimol/B1: 3.80016
• Sterimol/B2: 4.04491
• Sterimol/B3: 4.61807
• Sterimol/B4: 6.23775
• Sterimol/L: 22.0379

Surface and Volume Properties

• Accessible surface: 699.011
• Positive charged surface: 515.531
• Negative charged surface: 183.48
• Volume: 403.75
• Hydrophobic surface: 584.791
• Hydrophilic surface: 114.22

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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