PUBCHEM-ZINC06600054

MMsINC code: MMs03815303

• Type: Neutral
• Formula: C₃₀H₃₆FN₃O₃
• SMILES: Fc1ccc(cc1)C(N(C(=O)c1[nH]c(cc1)-c1ccccc1)CCCOCC)C(=O)NC1CCCCC1
• InChI: InChI=1/C30H36FN3O3/c1-2-37-21-9-20-34(30(36)27-19-18-26(33-27)22-10-5-3-6-11-22)28(23-14-16-24(31)17-15-23)29(35)32-25-12-7-4-8-13-25/h3,5-6,10-11,14-19,25,28,33H,2,4,7-9,12-13,20-21H2,1H3,(H,32,35)/t28-/m0/s1

Potential Energy
Epot(MMFF94)=153.951 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 505.634 g/mol
• logS: -6.79455
• SlogP: 5.9753
• Reactive groups: 0

Topological Properties

• Globularity: 0.160711
• Sterimol/B1: 2.24455
• Sterimol/B2: 3.14351
• Sterimol/B3: 7.1448
• Sterimol/B4: 9.48156
• Sterimol/L: 19.1864

Surface and Volume Properties

• Accessible surface: 808.705
• Positive charged surface: 499.399
• Negative charged surface: 309.305
• Volume: 498.125
• Hydrophobic surface: 714.321
• Hydrophilic surface: 94.384

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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