NCID-ZINC05104947

MMsINC code: MMs02441235

• Type: Neutral
• Formula: C₁₈H₂₆N₂O₇
• SMILES: O(C(=O)C)C1C=CC(=O)CC1C(NC(=O)C(NC(=O)C)C)C(OC(=O)C)C
• InChI: InChI=1/C18H26N2O7/c1-9(19-11(3)21)18(25)20-17(10(2)26-12(4)22)15-8-14(24)6-7-16(15)27-13(5)23/h6-7,9-10,15-17H,8H2,1-5H3,(H,19,21)(H,20,25)/t9-,10-,15-,16+,17+/m1/s1

Potential Energy
Epot(MMFF94)=65.8245 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.413 g/mol
• logS: -2.37278
• SlogP: 0.0243
• Reactive groups: 1

Topological Properties

• Globularity: 0.239408
• Sterimol/B1: 2.29222
• Sterimol/B2: 3.10631
• Sterimol/B3: 6.7315
• Sterimol/B4: 8.19422
• Sterimol/L: 15.7625

Surface and Volume Properties

• Accessible surface: 641.785
• Positive charged surface: 370.658
• Negative charged surface: 271.127
• Volume: 358.75
• Hydrophobic surface: 422.62
• Hydrophilic surface: 219.165

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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: 0
• Oprea's lead like rule: 1