ANALYTICONDISCOVERY-ZINC03838511

MMsINC code: MMs00025954

• Type: Neutral
• Formula: C₁₈H₂₂N₂O₆
• SMILES: O(C1C=C(CC(O)C1O)C(=O)NCCC(=O)N)c1cc(ccc1)C(=O)C
• InChI: InChI=1/C18H22N2O6/c1-10(21)11-3-2-4-13(7-11)26-15-9-12(8-14(22)17(15)24)18(25)20-6-5-16(19)23/h2-4,7,9,14-15,17,22,24H,5-6,8H2,1H3,(H2,19,23)(H,20,25)/t14-,15-,17-/m1/s1

Potential Energy
Epot(MMFF94)=75.9772 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.382 g/mol
• logS: -2.22167
• SlogP: -0.3199
• Reactive groups: 0

Topological Properties

• Globularity: 0.0456748
• Sterimol/B1: 2.9297
• Sterimol/B2: 3.52973
• Sterimol/B3: 4.58982
• Sterimol/B4: 8.10672
• Sterimol/L: 19.8772

Surface and Volume Properties

• Accessible surface: 636.149
• Positive charged surface: 410.565
• Negative charged surface: 225.585
• Volume: 332.5
• Hydrophobic surface: 342.861
• Hydrophilic surface: 293.288

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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