ANALYTICONDISCOVERY-ZINC03838766

MMsINC code: MMs00026165

• Type: Neutral
• Formula: C₁₈H₂₃N₃O₆
• SMILES: O(C)c1ccc(cc1)C(=O)NC1C=C(CC(O)C1O)C(=O)NC(C(=O)N)C
• InChI: InChI=1/C18H23N3O6/c1-9(16(19)24)20-18(26)11-7-13(15(23)14(22)8-11)21-17(25)10-3-5-12(27-2)6-4-10/h3-7,9,13-15,22-23H,8H2,1-2H3,(H2,19,24)(H,20,26)(H,21,25)/t9-,13-,14-,15-/m1/s1

Potential Energy
Epot(MMFF94)=82.951 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 377.397 g/mol
• logS: -2.50082
• SlogP: -1.1645
• Reactive groups: 0

Topological Properties

• Globularity: 0.102593
• Sterimol/B1: 2.24509
• Sterimol/B2: 3.80321
• Sterimol/B3: 4.87304
• Sterimol/B4: 8.56536
• Sterimol/L: 18.9335

Surface and Volume Properties

• Accessible surface: 649.005
• Positive charged surface: 429.25
• Negative charged surface: 219.754
• Volume: 343.25
• Hydrophobic surface: 357.972
• Hydrophilic surface: 291.033

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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