ANALYTICONDISCOVERY-ZINC03840183

MMsINC code: MMs00027063

• Type: Neutral
• Formula: C₂₁H₂₅N₃O₇
• SMILES: o1cccc1C(=O)NC1CC(O)(CC(O)C1O)C(=O)NC(Cc1ccccc1)C(=O)N
• InChI: InChI=1/C21H25N3O7/c22-18(27)13(9-12-5-2-1-3-6-12)24-20(29)21(30)10-14(17(26)15(25)11-21)23-19(28)16-7-4-8-31-16/h1-8,13-15,17,25-26,30H,9-11H2,(H2,22,27)(H,23,28)(H,24,29)/t13-,14+,15-,17-,21+/m1/s1

Potential Energy
Epot(MMFF94)=107.104 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 431.445 g/mol
• logS: -3.50784
• SlogP: -1.16253
• Reactive groups: 0

Topological Properties

• Globularity: 0.111058
• Sterimol/B1: 2.4847
• Sterimol/B2: 3.19168
• Sterimol/B3: 5.66386
• Sterimol/B4: 9.65257
• Sterimol/L: 17.3957

Surface and Volume Properties

• Accessible surface: 693.364
• Positive charged surface: 417.742
• Negative charged surface: 275.622
• Volume: 388.625
• Hydrophobic surface: 434.395
• Hydrophilic surface: 258.969

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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