AURORAFEINCHEMIE-ZINC02116266

MMsINC code: MMs00450616

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=122.852 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: 0.0339594
• Sterimol/B1: 2.49271
• Sterimol/B2: 2.8796
• Sterimol/B3: 6.24083
• Sterimol/B4: 8.41993
• Sterimol/L: 21.4513

Surface and Volume Properties

• Accessible surface: 729.907
• Positive charged surface: 437.948
• Negative charged surface: 291.958
• Volume: 388.5
• Hydrophobic surface: 487.107
• Hydrophilic surface: 242.8

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