AURORAFEINCHEMIE-ZINC02106578

MMsINC code: MMs00450175

• Type: Neutral
• Formula: C₂₂H₂₅NO₇
• SMILES: O(CC(=O)NC(CC(C)C)C(O)=O)c1cc(O)c(cc1)C(=O)COc1ccccc1
• InChI: InChI=1/C22H25NO7/c1-14(2)10-18(22(27)28)23-21(26)13-30-16-8-9-17(19(24)11-16)20(25)12-29-15-6-4-3-5-7-15/h3-9,11,14,18,24H,10,12-13H2,1-2H3,(H,23,26)(H,27,28)/t18-/m0/s1

Potential Energy
Epot(MMFF94)=120.856 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.442 g/mol
• logS: -4.95077
• SlogP: 2.6482
• Reactive groups: 0

Topological Properties

• Globularity: 0.0391868
• Sterimol/B1: 2.28779
• Sterimol/B2: 3.35064
• Sterimol/B3: 5.73042
• Sterimol/B4: 8.81189
• Sterimol/L: 21.305

Surface and Volume Properties

• Accessible surface: 734.722
• Positive charged surface: 442.815
• Negative charged surface: 291.907
• Volume: 388.875
• Hydrophobic surface: 478.834
• Hydrophilic surface: 255.888

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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