ANALYTICONDISCOVERY-ZINC04236921

MMsINC code: MMs00032758

• Type: Neutral
• Formula: C₃₀H₃₇F₂NO₄
• SMILES: Fc1cc(cc(F)c1)CNC(=O)CC1C2(C(CCC1O)C1(C(OC(OC1)Cc1ccccc1)CC2)C)C
• InChI: InChI=1/C30H37F2NO4/c1-29-11-10-26-30(2,18-36-28(37-26)14-19-6-4-3-5-7-19)25(29)9-8-24(34)23(29)16-27(35)33-17-20-12-21(31)15-22(32)13-20/h3-7,12-13,15,23-26,28,34H,8-11,14,16-18H2,1-2H3,(H,33,35)/t23-,24-,25-,26-,28-,29+,30+/m1/s1

Potential Energy
Epot(MMFF94)=151.119 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 513.625 g/mol
• logS: -6.07164
• SlogP: 5.41517
• Reactive groups: 0

Topological Properties

• Globularity: 0.077885
• Sterimol/B1: 2.90902
• Sterimol/B2: 5.60388
• Sterimol/B3: 5.62251
• Sterimol/B4: 5.78209
• Sterimol/L: 20.6324

Surface and Volume Properties

• Accessible surface: 785.467
• Positive charged surface: 499.642
• Negative charged surface: 285.825
• Volume: 484.375
• Hydrophobic surface: 673.163
• Hydrophilic surface: 112.304

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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