NCID-ZINC06001758

MMsINC code: MMs02514195

• Type: Neutral
• Formula: C₁₈H₂₈N₂O₇
• SMILES: O1C(COC(=O)C(C)(C)C)C(O)CC(N2C=C(C)C(=O)NC2=O)C1OCC
• InChI: InChI=1/C18H28N2O7/c1-6-25-15-11(20-8-10(2)14(22)19-17(20)24)7-12(21)13(27-15)9-26-16(23)18(3,4)5/h8,11-13,15,21H,6-7,9H2,1-5H3,(H,19,22,24)/t11-,12+,13+,15+/m1/s1

Potential Energy
Epot(MMFF94)=68.087 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 384.429 g/mol
• logS: -1.98614
• SlogP: 0.9123
• Reactive groups: 0

Topological Properties

• Globularity: 0.247968
• Sterimol/B1: 2.25025
• Sterimol/B2: 3.78841
• Sterimol/B3: 6.35992
• Sterimol/B4: 8.91623
• Sterimol/L: 15.0069

Surface and Volume Properties

• Accessible surface: 628.225
• Positive charged surface: 435.822
• Negative charged surface: 192.403
• Volume: 357.5
• Hydrophobic surface: 398.666
• Hydrophilic surface: 229.559

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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