NCID-ZINC05104953

MMsINC code: MMs02441240

• Type: Neutral
• Formula: C₁₉H₃₀N₂O₇
• SMILES: O1C2C(OC1(C)C)CC(=O)CC2C(NC(=O)C(NC(=O)C)C)C(OC(=O)C)C
• InChI: InChI=1/C19H30N2O7/c1-9(20-11(3)22)18(25)21-16(10(2)26-12(4)23)14-7-13(24)8-15-17(14)28-19(5,6)27-15/h9-10,14-17H,7-8H2,1-6H3,(H,20,22)(H,21,25)/t9-,10+,14+,15-,16-,17-/m1/s1

Potential Energy
Epot(MMFF94)=125.972 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 398.456 g/mol
• logS: -2.47785
• SlogP: 0.4466
• Reactive groups: 0

Topological Properties

• Globularity: 0.291658
• Sterimol/B1: 2.53021
• Sterimol/B2: 3.3914
• Sterimol/B3: 6.28301
• Sterimol/B4: 8.57394
• Sterimol/L: 13.8618

Surface and Volume Properties

• Accessible surface: 608.47
• Positive charged surface: 378.298
• Negative charged surface: 230.172
• Volume: 368.875
• Hydrophobic surface: 413.194
• Hydrophilic surface: 195.276

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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