AURORAFEINCHEMIE-ZINC02121040

MMsINC code: MMs00450787

• Type: Neutral
• Formula: C₂₁H₂₆N₂O₇
• SMILES: O1c2c(ccc(OCC(=O)NCC(=O)NC(C(CC)C)C(O)=O)c2)C(=CC1=O)CC
• InChI: InChI=1/C21H26N2O7/c1-4-12(3)20(21(27)28)23-17(24)10-22-18(25)11-29-14-6-7-15-13(5-2)8-19(26)30-16(15)9-14/h6-9,12,20H,4-5,10-11H2,1-3H3,(H,22,25)(H,23,24)(H,27,28)/t12-,20-/m0/s1

Potential Energy
Epot(MMFF94)=112.077 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.446 g/mol
• logS: -5.25395
• SlogP: 1.5095
• Reactive groups: 0

Topological Properties

• Globularity: 0.0207579
• Sterimol/B1: 2.54239
• Sterimol/B2: 2.89833
• Sterimol/B3: 5.14569
• Sterimol/B4: 7.0055
• Sterimol/L: 22.8316

Surface and Volume Properties

• Accessible surface: 725.827
• Positive charged surface: 455.136
• Negative charged surface: 270.691
• Volume: 385.875
• Hydrophobic surface: 419.366
• Hydrophilic surface: 306.461

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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