PUBCHEM-ZINC04533783

MMsINC code: MMs03130788

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=101.29 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: 0.0869377
• Sterimol/B1: 2.19945
• Sterimol/B2: 4.694
• Sterimol/B3: 7.06907
• Sterimol/B4: 7.41909
• Sterimol/L: 16.9583

Surface and Volume Properties

• Accessible surface: 683.839
• Positive charged surface: 435.539
• Negative charged surface: 248.3
• Volume: 365.875
• Hydrophobic surface: 342.56
• Hydrophilic surface: 341.279

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