PUBCHEM-ZINC06096502

MMsINC code: MMs03542599

• Type: Neutral
• Formula: C₁₆H₁₉N₃O₅
• SMILES: O=C1NC(CC1)C(=O)NC(Cc1ccccc1)C(=O)NCC(O)=O
• InChI: InChI=1/C16H19N3O5/c20-13-7-6-11(18-13)16(24)19-12(15(23)17-9-14(21)22)8-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,17,23)(H,18,20)(H,19,24)(H,21,22)/t11-,12-/m0/s1

Potential Energy
Epot(MMFF94)=73.2144 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 333.344 g/mol
• logS: -2.16599
• SlogP: -0.80673
• Reactive groups: 0

Topological Properties

• Globularity: 0.10348
• Sterimol/B1: 2.39427
• Sterimol/B2: 3.44356
• Sterimol/B3: 3.63193
• Sterimol/B4: 10.236
• Sterimol/L: 15.3664

Surface and Volume Properties

• Accessible surface: 583.399
• Positive charged surface: 352.267
• Negative charged surface: 231.133
• Volume: 302.125
• Hydrophobic surface: 340.934
• Hydrophilic surface: 242.465

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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