NCID-ZINC01616205

MMsINC code: MMs02265739

• Type: Neutral
• Formula: C₂₄H₃₂N₂O₇
• SMILES: O=C1C(C(=O)\C=C\C2CCCC2CC#CC(O)=O)C(=O)NC1CCCNC(OC(C)(C)C)=O
• InChI: InChI=1/C24H32N2O7/c1-24(2,3)33-23(32)25-14-6-10-17-21(30)20(22(31)26-17)18(27)13-12-16-8-4-7-15(16)9-5-11-19(28)29/h12-13,15-17,20H,4,6-10,14H2,1-3H3,(H,25,32)(H,26,31)(H,28,29)/b13-12+/t15-,16+,17+,20-/m0/s1

Potential Energy
Epot(MMFF94)=40.1934 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 460.527 g/mol
• logS: -5.74517
• SlogP: 1.99471
• Reactive groups: 1

Topological Properties

• Globularity: 0.0702973
• Sterimol/B1: 3.50655
• Sterimol/B2: 3.63354
• Sterimol/B3: 6.88247
• Sterimol/B4: 7.31011
• Sterimol/L: 24.2046

Surface and Volume Properties

• Accessible surface: 824.466
• Positive charged surface: 533.842
• Negative charged surface: 290.624
• Volume: 441.375
• Hydrophobic surface: 469.47
• Hydrophilic surface: 354.996

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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: 0