ANALYTICONDISCOVERY-ZINC04236601

MMsINC code: MMs00032478

• Type: Neutral
• Formula: C₃₀H₄₆N₂O₆
• SMILES: O(C(=O)NC1CCCCC1)C1CCC2(C(CCC(O)C2CC(=O)NCc2ccc(OC)cc2)C1(CO)C)C
• InChI: InChI=1/C30H46N2O6/c1-29-16-15-26(38-28(36)32-21-7-5-4-6-8-21)30(2,19-33)25(29)14-13-24(34)23(29)17-27(35)31-18-20-9-11-22(37-3)12-10-20/h9-12,21,23-26,33-34H,4-8,13-19H2,1-3H3,(H,31,35)(H,32,36)/t23-,24-,25-,26-,29+,30+/m1/s1

Potential Energy
Epot(MMFF94)=186.606 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 530.706 g/mol
• logS: -4.90583
• SlogP: 4.5812
• Reactive groups: 0

Topological Properties

• Globularity: 0.0571901
• Sterimol/B1: 2.77738
• Sterimol/B2: 3.78134
• Sterimol/B3: 6.58626
• Sterimol/B4: 6.91192
• Sterimol/L: 25.7723

Surface and Volume Properties

• Accessible surface: 860.864
• Positive charged surface: 655.205
• Negative charged surface: 205.66
• Volume: 520.75
• Hydrophobic surface: 666.009
• Hydrophilic surface: 194.855

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: 1
• Oprea's lead like rule: 0