PUBCHEM-ZINC06909966

MMsINC code: MMs03900007

• Type: Neutral
• Formula: C₂₀H₂₇N₃O₅
• SMILES: O(C)c1cc2cc(n(c2cc1)C)C(=O)NC(C(=O)NC(CC(C)C)C(O)=O)C
• InChI: InChI=1/C20H27N3O5/c1-11(2)8-15(20(26)27)22-18(24)12(3)21-19(25)17-10-13-9-14(28-5)6-7-16(13)23(17)4/h6-7,9-12,15H,8H2,1-5H3,(H,21,25)(H,22,24)(H,26,27)/t12-,15+/m1/s1

Potential Energy
Epot(MMFF94)=71.5311 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 389.452 g/mol
• logS: -3.97326
• SlogP: 2.2799
• Reactive groups: 0

Topological Properties

• Globularity: 0.0609053
• Sterimol/B1: 2.56444
• Sterimol/B2: 4.74722
• Sterimol/B3: 4.90816
• Sterimol/B4: 7.07826
• Sterimol/L: 20.2484

Surface and Volume Properties

• Accessible surface: 689.826
• Positive charged surface: 458.776
• Negative charged surface: 225.196
• Volume: 375.75
• Hydrophobic surface: 470.061
• Hydrophilic surface: 219.765

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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