PUBCHEM-ZINC05974117

MMsINC code: MMs03469716

• Type: Neutral
• Formula: C₁₅H₁₈N₄O₄
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(N)Cc1[nH]cnc1)C(O)=O
• InChI: InChI=1/C15H18N4O4/c16-12(6-10-7-17-8-18-10)14(21)19-13(15(22)23)5-9-1-3-11(20)4-2-9/h1-4,7-8,12-13,20H,5-6,16H2,(H,17,18)(H,19,21)(H,22,23)/t12-,13-/m1/s1

Potential Energy
Epot(MMFF94)=70.7871 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 318.333 g/mol
• logS: -1.50424
• SlogP: -0.20286
• Reactive groups: 0

Topological Properties

• Globularity: 0.109712
• Sterimol/B1: 3.5695
• Sterimol/B2: 4.13517
• Sterimol/B3: 5.40176
• Sterimol/B4: 6.55093
• Sterimol/L: 15.1528

Surface and Volume Properties

• Accessible surface: 559.557
• Positive charged surface: 383.263
• Negative charged surface: 176.294
• Volume: 291.625
• Hydrophobic surface: 305.305
• Hydrophilic surface: 254.252

Pharmacophoric Properties

• Hydrogen bond donors: 7
• 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