ANALYTICONDISCOVERY-ZINC04236886

MMsINC code: MMs00032725

• Type: Neutral
• Formula: C₃₀H₃₈FNO₅
• SMILES: Fc1ccc(cc1)CNC(=O)CC1C2(C(CCC1O)C1(C(OC(OC1)COc1ccccc1)CC2)C)C
• InChI: InChI=1/C30H38FNO5/c1-29-15-14-26-30(2,19-36-28(37-26)18-35-22-6-4-3-5-7-22)25(29)13-12-24(33)23(29)16-27(34)32-17-20-8-10-21(31)11-9-20/h3-11,23-26,28,33H,12-19H2,1-2H3,(H,32,34)/t23-,24-,25+,26-,28-,29+,30+/m1/s1

Potential Energy
Epot(MMFF94)=150.444 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 511.634 g/mol
• logS: -5.79201
• SlogP: 5.1124
• Reactive groups: 0

Topological Properties

• Globularity: 0.0385371
• Sterimol/B1: 2.04516
• Sterimol/B2: 4.98311
• Sterimol/B3: 5.14836
• Sterimol/B4: 5.63357
• Sterimol/L: 25.1283

Surface and Volume Properties

• Accessible surface: 806.525
• Positive charged surface: 526.958
• Negative charged surface: 279.567
• Volume: 493.25
• Hydrophobic surface: 682.192
• 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