IBS-ZINC02136823

MMsINC code: MMs01794017

• Type: Neutral
• Formula: C₁₈H₂₃N₃O₅
• SMILES: O=C1N(CCCC(=O)NC(C(CC)C)C(O)=O)C(=O)Nc2c1cccc2
• InChI: InChI=1/C18H23N3O5/c1-3-11(2)15(17(24)25)20-14(22)9-6-10-21-16(23)12-7-4-5-8-13(12)19-18(21)26/h4-5,7-8,11,15H,3,6,9-10H2,1-2H3,(H,19,26)(H,20,22)(H,24,25)/t11-,15+/m1/s1

Potential Energy
Epot(MMFF94)=30.7775 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 361.398 g/mol
• logS: -3.32998
• SlogP: 2.07
• Reactive groups: 0

Topological Properties

• Globularity: 0.0442495
• Sterimol/B1: 2.65004
• Sterimol/B2: 3.04392
• Sterimol/B3: 4.11135
• Sterimol/B4: 7.163
• Sterimol/L: 19.0095

Surface and Volume Properties

• Accessible surface: 624.511
• Positive charged surface: 390.356
• Negative charged surface: 234.155
• Volume: 334.375
• Hydrophobic surface: 381.652
• Hydrophilic surface: 242.859

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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