IBS-ZINC02230207

MMsINC code: MMs01810091

• Type: Neutral
• Formula: C₁₈H₂₃N₃O₅
• SMILES: O=C1N(C(CCCC)C(=O)NCCCC(O)=O)C(=O)Nc2c1cccc2
• InChI: InChI=1/C18H23N3O5/c1-2-3-9-14(16(24)19-11-6-10-15(22)23)21-17(25)12-7-4-5-8-13(12)20-18(21)26/h4-5,7-8,14H,2-3,6,9-11H2,1H3,(H,19,24)(H,20,26)(H,22,23)/t14-/m1/s1

Potential Energy
Epot(MMFF94)=23.3903 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 361.398 g/mol
• logS: -3.64343
• SlogP: 2.2141
• Reactive groups: 0

Topological Properties

• Globularity: 0.0732777
• Sterimol/B1: 2.44455
• Sterimol/B2: 3.89697
• Sterimol/B3: 4.09301
• Sterimol/B4: 9.48787
• Sterimol/L: 18.7679

Surface and Volume Properties

• Accessible surface: 636.272
• Positive charged surface: 414.648
• Negative charged surface: 221.624
• Volume: 337.75
• Hydrophobic surface: 408.688
• Hydrophilic surface: 227.584

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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