AURORAFEINCHEMIE-ZINC05390725

MMsINC code: MMs00475073

• Type: Neutral
• Formula: C₂₃H₃₄N₂O₅
• SMILES: O(C(C)(C)C)C(=O)N1CCC(CC1)(C(=O)NC(C(CC)C)C(O)=O)c1ccccc1
• InChI: InChI=1/C23H34N2O5/c1-6-16(2)18(19(26)27)24-20(28)23(17-10-8-7-9-11-17)12-14-25(15-13-23)21(29)30-22(3,4)5/h7-11,16,18H,6,12-15H2,1-5H3,(H,24,28)(H,26,27)/t16-,18+/m1/s1

Potential Energy
Epot(MMFF94)=87.8308 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.534 g/mol
• logS: -4.26082
• SlogP: 3.5708
• Reactive groups: 0

Topological Properties

• Globularity: 0.131992
• Sterimol/B1: 2.13756
• Sterimol/B2: 3.3828
• Sterimol/B3: 5.61409
• Sterimol/B4: 11.335
• Sterimol/L: 16.0314

Surface and Volume Properties

• Accessible surface: 689.601
• Positive charged surface: 468.957
• Negative charged surface: 220.644
• Volume: 417.125
• Hydrophobic surface: 499.376
• Hydrophilic surface: 190.225

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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