IBS-ZINC05163801

MMsINC code: MMs01926377

• Type: Neutral
• Formula: C₂₄H₃₀FNO₂
• SMILES: Fc1ccccc1CN1CCC2(O)C(CCCC2)C1c1ccccc1OCC
• InChI: InChI=1/C24H30FNO2/c1-2-28-22-13-6-4-10-19(22)23-20-11-7-8-14-24(20,27)15-16-26(23)17-18-9-3-5-12-21(18)25/h3-6,9-10,12-13,20,23,27H,2,7-8,11,14-17H2,1H3/t20-,23+,24+/m1/s1

Potential Energy
Epot(MMFF94)=274.941 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 383.507 g/mol
• logS: -5.19057
• SlogP: 5.4546
• Reactive groups: 0

Topological Properties

• Globularity: 0.302696
• Sterimol/B1: 2.41565
• Sterimol/B2: 2.43934
• Sterimol/B3: 7.19273
• Sterimol/B4: 10.1781
• Sterimol/L: 14.3771

Surface and Volume Properties

• Accessible surface: 626.583
• Positive charged surface: 436.78
• Negative charged surface: 189.803
• Volume: 380
• Hydrophobic surface: 586.072
• Hydrophilic surface: 40.511

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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