ANALYTICONDISCOVERY-ZINC04236750

MMsINC code: MMs00032615

• Type: Neutral
• Formula: C₂₈H₄₀FN₃O₆
• SMILES: Fc1cc(NC(OC2CCC3(C(CCC(O)C3CC(=O)N3CC(NC(=O)C)CC3)C2(CO)C)C)=O)ccc1
• InChI: InChI=1/C28H40FN3O6/c1-17(34)30-20-10-12-32(15-20)25(36)14-21-22(35)7-8-23-27(21,2)11-9-24(28(23,3)16-33)38-26(37)31-19-6-4-5-18(29)13-19/h4-6,13,20-24,33,35H,7-12,14-16H2,1-3H3,(H,30,34)(H,31,37)/t20-,21+,22+,23-,24+,27-,28-/m0/s1

Potential Energy
Epot(MMFF94)=210.951 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 533.641 g/mol
• logS: -4.1598
• SlogP: 3.0557
• Reactive groups: 0

Topological Properties

• Globularity: 0.0532252
• Sterimol/B1: 3.7696
• Sterimol/B2: 4.13326
• Sterimol/B3: 4.37212
• Sterimol/B4: 8.77047
• Sterimol/L: 23.0722

Surface and Volume Properties

• Accessible surface: 823.453
• Positive charged surface: 570.25
• Negative charged surface: 253.203
• Volume: 495.5
• Hydrophobic surface: 609.594
• Hydrophilic surface: 213.859

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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