ANALYTICONDISCOVERY-ZINC03840255

MMsINC code: MMs00027102

• Type: Neutral
• Formula: C₂₀H₂₄N₂O₇
• SMILES: O(C1C=C(CC(O)C1O)C(=O)NC(CC(O)=O)C(=O)N)c1cc2CCCc2cc1
• InChI: InChI=1/C20H24N2O7/c21-19(27)14(9-17(24)25)22-20(28)12-7-15(23)18(26)16(8-12)29-13-5-4-10-2-1-3-11(10)6-13/h4-6,8,14-16,18,23,26H,1-3,7,9H2,(H2,21,27)(H,22,28)(H,24,25)/t14-,15-,16-,18-/m1/s1

Potential Energy
Epot(MMFF94)=91.0201 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.419 g/mol
• logS: -3.26626
• SlogP: -0.58066
• Reactive groups: 0

Topological Properties

• Globularity: 0.102846
• Sterimol/B1: 2.32841
• Sterimol/B2: 5.14708
• Sterimol/B3: 6.41158
• Sterimol/B4: 6.62154
• Sterimol/L: 17.4239

Surface and Volume Properties

• Accessible surface: 669.339
• Positive charged surface: 437.721
• Negative charged surface: 231.618
• Volume: 360.625
• Hydrophobic surface: 359.951
• Hydrophilic surface: 309.388

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• 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