NCID-ZINC05733376

MMsINC code: MMs02492086

• Type: Neutral
• Formula: C₁₈H₂₅N₃O₇
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(N)C(C)C)C(=O)NC(CC(O)=O)C(O)=O
• InChI: InChI=1/C18H25N3O7/c1-9(2)15(19)17(26)20-12(7-10-3-5-11(22)6-4-10)16(25)21-13(18(27)28)8-14(23)24/h3-6,9,12-13,15,22H,7-8,19H2,1-2H3,(H,20,26)(H,21,25)(H,23,24)(H,27,28)/t12-,13+,15-/m1/s1

Potential Energy
Epot(MMFF94)=105.233 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 395.412 g/mol
• logS: -1.69881
• SlogP: -0.55313
• Reactive groups: 0

Topological Properties

• Globularity: 0.0944496
• Sterimol/B1: 2.72195
• Sterimol/B2: 3.64495
• Sterimol/B3: 4.41383
• Sterimol/B4: 9.45014
• Sterimol/L: 14.7958

Surface and Volume Properties

• Accessible surface: 630.644
• Positive charged surface: 402.245
• Negative charged surface: 228.398
• Volume: 357.625
• Hydrophobic surface: 280.747
• Hydrophilic surface: 349.897

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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