ANALYTICONDISCOVERY-ZINC04221820

MMsINC code: MMs00030203

• Type: Neutral
• Formula: C₁₉H₂₄N₄O₇
• SMILES: OC1C(NC(=O)Nc2ccc(cc2)C)C=C(CC1O)C(=O)NC(CC(O)=O)C(=O)N
• InChI: InChI=1/C19H24N4O7/c1-9-2-4-11(5-3-9)21-19(30)23-12-6-10(7-14(24)16(12)27)18(29)22-13(17(20)28)8-15(25)26/h2-6,12-14,16,24,27H,7-8H2,1H3,(H2,20,28)(H,22,29)(H,25,26)(H2,21,23,30)/t12-,13-,14-,16-/m1/s1

Potential Energy
Epot(MMFF94)=60.5332 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 420.422 g/mol
• logS: -2.37209
• SlogP: -1.01818
• Reactive groups: 0

Topological Properties

• Globularity: 0.0993005
• Sterimol/B1: 2.45719
• Sterimol/B2: 3.99003
• Sterimol/B3: 5.5916
• Sterimol/B4: 8.92613
• Sterimol/L: 18.0449

Surface and Volume Properties

• Accessible surface: 702.513
• Positive charged surface: 443.016
• Negative charged surface: 259.497
• Volume: 373.5
• Hydrophobic surface: 346.161
• Hydrophilic surface: 356.352

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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