PUBCHEM-ZINC06907124

MMsINC code: MMs03897475

• 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)=47.8346 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: 0.133967
• Sterimol/B1: 1.99583
• Sterimol/B2: 3.41221
• Sterimol/B3: 6.14215
• Sterimol/B4: 8.75514
• Sterimol/L: 17.2358

Surface and Volume Properties

• Accessible surface: 656.073
• Positive charged surface: 387.543
• Negative charged surface: 268.53
• Volume: 359.75
• Hydrophobic surface: 338.626
• Hydrophilic surface: 317.447

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