PUBCHEM-ZINC04533782

MMsINC code: MMs03130786

• Type: Neutral
• Formula: C₁₈H₂₄N₄O₇
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CN)Cc1ccccc1)C)CC(O)=O
• InChI: InChI=1/C18H24N4O7/c1-10(16(26)22-13(18(28)29)8-15(24)25)20-17(27)12(21-14(23)9-19)7-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9,19H2,1H3,(H,20,27)(H,21,23)(H,22,26)(H,24,25)(H,28,29)/t10-,12+,13+/m0/s1

Potential Energy
Epot(MMFF94)=101.363 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.411 g/mol
• logS: -1.82979
• SlogP: -1.77863
• Reactive groups: 0

Topological Properties

• Globularity: 0.0866712
• Sterimol/B1: 2.84254
• Sterimol/B2: 5.16643
• Sterimol/B3: 6.84681
• Sterimol/B4: 6.93779
• Sterimol/L: 17.7149

Surface and Volume Properties

• Accessible surface: 679.571
• Positive charged surface: 431.197
• Negative charged surface: 248.374
• Volume: 367.875
• Hydrophobic surface: 335.532
• Hydrophilic surface: 344.039

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0