ANALYTICONDISCOVERY-ZINC04236889

MMsINC code: MMs00032728

• Type: Neutral
• Formula: C₃₀H₃₇F₂NO₅
• SMILES: Fc1cc(cc(F)c1)CNC(=O)CC1C2(C(CCC1O)C1(C(OC(OC1)COc1ccccc1)CC2)C)C
• InChI: InChI=1/C30H37F2NO5/c1-29-11-10-26-30(2,18-37-28(38-26)17-36-22-6-4-3-5-7-22)25(29)9-8-24(34)23(29)15-27(35)33-16-19-12-20(31)14-21(32)13-19/h3-7,12-14,23-26,28,34H,8-11,15-18H2,1-2H3,(H,33,35)/t23-,24-,25-,26-,28-,29+,30+/m1/s1

Potential Energy
Epot(MMFF94)=165.654 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 529.624 g/mol
• logS: -6.08699
• SlogP: 5.2515
• Reactive groups: 0

Topological Properties

• Globularity: 0.0717543
• Sterimol/B1: 2.16869
• Sterimol/B2: 4.08666
• Sterimol/B3: 5.79333
• Sterimol/B4: 6.63763
• Sterimol/L: 23.8751

Surface and Volume Properties

• Accessible surface: 807.531
• Positive charged surface: 516.041
• Negative charged surface: 291.49
• Volume: 493.25
• Hydrophobic surface: 685.43
• Hydrophilic surface: 122.101

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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