SIAL-ZINC04556998

MMsINC code: MMs03922875

• Type: Neutral
• Formula: C₂₅H₃₁N₃O₈
• SMILES: O1c2c(ccc(OC)c2)C(=CC1=O)CC(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NCC(O)=O
• InChI: InChI=1/C25H31N3O8/c1-14(2)9-18(24(33)26-13-22(30)31)27-25(34)19-5-4-8-28(19)21(29)10-15-11-23(32)36-20-12-16(35-3)6-7-17(15)20/h6-7,11-12,14,18-19H,4-5,8-10,13H2,1-3H3,(H,26,33)(H,27,34)(H,30,31)/t18-,19-/m1/s1

Potential Energy
Epot(MMFF94)=142.825 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 501.536 g/mol
• logS: -5.23225
• SlogP: 1.1104
• Reactive groups: 0

Topological Properties

• Globularity: 0.151583
• Sterimol/B1: 2.52767
• Sterimol/B2: 5.67831
• Sterimol/B3: 7.32469
• Sterimol/B4: 8.82828
• Sterimol/L: 18.5839

Surface and Volume Properties

• Accessible surface: 787.566
• Positive charged surface: 534.252
• Negative charged surface: 253.315
• Volume: 458.25
• Hydrophobic surface: 511.544
• Hydrophilic surface: 276.022

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0