AURORAFEINCHEMIE-ZINC02116268

MMsINC code: MMs00450618

• Type: Neutral
• Formula: C₂₂H₂₅NO₇
• SMILES: O(CC(=O)NC(C(CC)C)C(O)=O)c1cc(O)c(cc1)C(=O)COc1ccccc1
• InChI: InChI=1/C22H25NO7/c1-3-14(2)21(22(27)28)23-20(26)13-30-16-9-10-17(18(24)11-16)19(25)12-29-15-7-5-4-6-8-15/h4-11,14,21,24H,3,12-13H2,1-2H3,(H,23,26)(H,27,28)/t14-,21-/m0/s1

Potential Energy
Epot(MMFF94)=128.173 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.442 g/mol
• logS: -4.63732
• SlogP: 2.6482
• Reactive groups: 0

Topological Properties

• Globularity: 0.0191301
• Sterimol/B1: 2.47627
• Sterimol/B2: 3.66761
• Sterimol/B3: 5.35295
• Sterimol/B4: 7.72715
• Sterimol/L: 23.1758

Surface and Volume Properties

• Accessible surface: 730.932
• Positive charged surface: 446.927
• Negative charged surface: 284.005
• Volume: 389.125
• Hydrophobic surface: 493.058
• Hydrophilic surface: 237.874

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• 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