IBS-ZINC02138417

MMsINC code: MMs01794331

• Type: Neutral
• Formula: C₁₉H₂₃N₃O₇
• SMILES: O=C1N(C(CC(C)C)C(=O)NC(CCC(O)=O)C(O)=O)C(=O)Nc2c1cccc2
• InChI: InChI=1/C19H23N3O7/c1-10(2)9-14(16(25)20-13(18(27)28)7-8-15(23)24)22-17(26)11-5-3-4-6-12(11)21-19(22)29/h3-6,10,13-14H,7-9H2,1-2H3,(H,20,25)(H,21,29)(H,23,24)(H,27,28)/t13-,14-/m0/s1

Potential Energy
Epot(MMFF94)=50.1763 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 405.407 g/mol
• logS: -3.63927
• SlogP: 1.5232
• Reactive groups: 0

Topological Properties

• Globularity: 0.210122
• Sterimol/B1: 2.17555
• Sterimol/B2: 4.69194
• Sterimol/B3: 5.71623
• Sterimol/B4: 8.31342
• Sterimol/L: 16.9412

Surface and Volume Properties

• Accessible surface: 655.653
• Positive charged surface: 395.249
• Negative charged surface: 260.404
• Volume: 361.5
• Hydrophobic surface: 342.986
• Hydrophilic surface: 312.667

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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