ANALYTICONDISCOVERY-ZINC04151718

MMsINC code: MMs00029491

• Type: Neutral
• Formula: C₂₇H₃₇FN₄O₇
• SMILES: Fc1cc(NC(=O)NC2CC(N(CC2)C(=O)CCC(O)=O)C(=O)NC(CC2CCCCC2)C(OC)=O)ccc1
• InChI: InChI=1/C27H37FN4O7/c1-39-26(37)21(14-17-6-3-2-4-7-17)31-25(36)22-16-20(12-13-32(22)23(33)10-11-24(34)35)30-27(38)29-19-9-5-8-18(28)15-19/h5,8-9,15,17,20-22H,2-4,6-7,10-14,16H2,1H3,(H,31,36)(H,34,35)(H2,29,30,38)/t20-,21-,22-/m0/s1

Potential Energy
Epot(MMFF94)=110.291 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 548.612 g/mol
• logS: -5.68559
• SlogP: 2.7998
• Reactive groups: 0

Topological Properties

• Globularity: 0.221102
• Sterimol/B1: 2.31087
• Sterimol/B2: 2.34199
• Sterimol/B3: 9.93123
• Sterimol/B4: 12.94
• Sterimol/L: 19.4202

Surface and Volume Properties

• Accessible surface: 856.357
• Positive charged surface: 600.614
• Negative charged surface: 255.743
• Volume: 505.625
• Hydrophobic surface: 656.452
• Hydrophilic surface: 199.905

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0