ANALYTICONDISCOVERY-ZINC04236836

MMsINC code: MMs00032687

• Type: Neutral
• Formula: C₂₉H₄₂N₂O₈
• SMILES: O(C(=O)Nc1cc(ccc1)C(OCC)=O)C1CCC2(C(CCC(O)C2CC(=O)N2CC(O)CC2)C1(CO)C)C
• InChI: InChI=1/C29H42N2O8/c1-4-38-26(36)18-6-5-7-19(14-18)30-27(37)39-24-10-12-28(2)21(15-25(35)31-13-11-20(33)16-31)22(34)8-9-23(28)29(24,3)17-32/h5-7,14,20-24,32-34H,4,8-13,15-17H2,1-3H3,(H,30,37)/t20-,21-,22-,23-,24-,28+,29+/m1/s1

Potential Energy
Epot(MMFF94)=225.824 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 546.661 g/mol
• logS: -4.19129
• SlogP: 2.9495
• Reactive groups: 0

Topological Properties

• Globularity: 0.0436857
• Sterimol/B1: 2.5245
• Sterimol/B2: 3.86171
• Sterimol/B3: 4.30334
• Sterimol/B4: 9.05437
• Sterimol/L: 24.7006

Surface and Volume Properties

• Accessible surface: 857.787
• Positive charged surface: 626.178
• Negative charged surface: 231.609
• Volume: 513.125
• Hydrophobic surface: 576.026
• Hydrophilic surface: 281.761

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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