PUBCHEM-ZINC06580199

MMsINC code: MMs03806917

• Type: Neutral
• Formula: C₁₇H₂₁N₃O₅
• SMILES: O1C(CO)C(N)CC1N1C=C(COCc2ccccc2)C(=O)NC1=O
• InChI: InChI=1/C17H21N3O5/c18-13-6-15(25-14(13)8-21)20-7-12(16(22)19-17(20)23)10-24-9-11-4-2-1-3-5-11/h1-5,7,13-15,21H,6,8-10,18H2,(H,19,22,23)/t13-,14+,15+/m0/s1

Potential Energy
Epot(MMFF94)=38.3461 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 347.371 g/mol
• logS: -2.08999
• SlogP: 0.3399
• Reactive groups: 0

Topological Properties

• Globularity: 0.100117
• Sterimol/B1: 2.49731
• Sterimol/B2: 4.13281
• Sterimol/B3: 4.41931
• Sterimol/B4: 9.12836
• Sterimol/L: 15.3119

Surface and Volume Properties

• Accessible surface: 613.589
• Positive charged surface: 410.928
• Negative charged surface: 202.66
• Volume: 318.5
• Hydrophobic surface: 384.492
• Hydrophilic surface: 229.097

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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