PUBCHEM-ZINC05962749

MMsINC code: MMs03463017

• Type: Neutral
• Formula: C₁₉H₂₇N₃O₇
• SMILES: Oc1ccc(cc1)CC(N)C(=O)NC(CC(O)=O)C(=O)NC(CC(C)C)C(O)=O
• InChI: InChI=1/C19H27N3O7/c1-10(2)7-15(19(28)29)22-18(27)14(9-16(24)25)21-17(26)13(20)8-11-3-5-12(23)6-4-11/h3-6,10,13-15,23H,7-9,20H2,1-2H3,(H,21,26)(H,22,27)(H,24,25)(H,28,29)/t13-,14-,15-/m0/s1

Potential Energy
Epot(MMFF94)=83.2635 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 409.439 g/mol
• logS: -2.52748
• SlogP: -0.16303
• Reactive groups: 0

Topological Properties

• Globularity: 0.110286
• Sterimol/B1: 2.78148
• Sterimol/B2: 3.12536
• Sterimol/B3: 6.49438
• Sterimol/B4: 8.54011
• Sterimol/L: 18.585

Surface and Volume Properties

• Accessible surface: 691.531
• Positive charged surface: 440.827
• Negative charged surface: 250.704
• Volume: 378.125
• Hydrophobic surface: 353.857
• Hydrophilic surface: 337.674

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