ANALYTICONDISCOVERY-ZINC04236890

MMsINC code: MMs00032729

• 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)=145.807 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: 0.0391208
• Sterimol/B1: 2.29669
• Sterimol/B2: 5.13424
• Sterimol/B3: 5.23143
• Sterimol/B4: 5.62616
• Sterimol/L: 24.9203

Surface and Volume Properties

• Accessible surface: 811.433
• Positive charged surface: 515.303
• Negative charged surface: 296.131
• Volume: 495.625
• Hydrophobic surface: 687.1
• Hydrophilic surface: 124.333

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