ANALYTICONDISCOVERY-ZINC04236694

MMsINC code: MMs00032565

• Type: Neutral
• Formula: C₂₇H₄₂N₂O₆
• SMILES: O(C(=O)NCCC)C1CCC2(C(CCC(O)C2CC(=O)NCc2ccc(OC)cc2)C1(CO)C)C
• InChI: InChI=1/C27H42N2O6/c1-5-14-28-25(33)35-23-12-13-26(2)20(21(31)10-11-22(26)27(23,3)17-30)15-24(32)29-16-18-6-8-19(34-4)9-7-18/h6-9,20-23,30-31H,5,10-17H2,1-4H3,(H,28,33)(H,29,32)/t20-,21-,22-,23-,26+,27+/m1/s1

Potential Energy
Epot(MMFF94)=180.661 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 490.641 g/mol
• logS: -3.96367
• SlogP: 3.6585
• Reactive groups: 0

Topological Properties

• Globularity: 0.0585595
• Sterimol/B1: 3.68395
• Sterimol/B2: 4.01585
• Sterimol/B3: 5.01759
• Sterimol/B4: 5.22724
• Sterimol/L: 25.5461

Surface and Volume Properties

• Accessible surface: 810.284
• Positive charged surface: 611.929
• Negative charged surface: 198.355
• Volume: 480.625
• Hydrophobic surface: 590.411
• Hydrophilic surface: 219.873

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0