ANALYTICONDISCOVERY-ZINC04236922

MMsINC code: MMs00032759

• 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)=131.14 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: 0.0752926
• Sterimol/B1: 3.2759
• Sterimol/B2: 5.16304
• Sterimol/B3: 5.69439
• Sterimol/B4: 5.83176
• Sterimol/L: 21.3198

Surface and Volume Properties

• Accessible surface: 794.458
• Positive charged surface: 500.928
• Negative charged surface: 293.53
• Volume: 488.25
• Hydrophobic surface: 679.552
• Hydrophilic surface: 114.906

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