IBS-ZINC04981687

MMsINC code: MMs01910283

• Type: Neutral
• Formula: C₂₃H₂₅FN₂O₄
• SMILES: Fc1cc(ccc1)C1N(CCCN(C)C)C(=O)C(O)=C1C(=O)c1cc(OC)ccc1
• InChI: InChI=1/C23H25FN2O4/c1-25(2)11-6-12-26-20(15-7-4-9-17(24)13-15)19(22(28)23(26)29)21(27)16-8-5-10-18(14-16)30-3/h4-5,7-10,13-14,20,28H,6,11-12H2,1-3H3/t20-/m1/s1

Potential Energy
Epot(MMFF94)=91.8303 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.461 g/mol
• logS: -4.30762
• SlogP: 3.4598
• Reactive groups: 1

Topological Properties

• Globularity: 0.101104
• Sterimol/B1: 3.81171
• Sterimol/B2: 4.71132
• Sterimol/B3: 4.85515
• Sterimol/B4: 6.11975
• Sterimol/L: 19.1018

Surface and Volume Properties

• Accessible surface: 680.836
• Positive charged surface: 467.453
• Negative charged surface: 213.383
• Volume: 390.625
• Hydrophobic surface: 562.086
• Hydrophilic surface: 118.75

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1