PUBCHEM-ZINC03872791

MMsINC code: MMs03081489

• Type: Neutral
• Formula: C₃₀H₄₆N₄O₄
• SMILES: OC(=O)\C(=C\C(N(C(=O)C(NC(=O)C(NC)C(C)(C)c1c2c(n(c1)C)cccc2)C(C)(C)C)C)C(C)C)\C
• InChI: InChI=1/C30H46N4O4/c1-18(2)23(16-19(3)28(37)38)34(11)27(36)25(29(4,5)6)32-26(35)24(31-9)30(7,8)21-17-33(10)22-15-13-12-14-20(21)22/h12-18,23-25,31H,1-11H3,(H,32,35)(H,37,38)/b19-16+/t23-,24+,25+/m1/s1

Potential Energy
Epot(MMFF94)=168.156 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 526.722 g/mol
• logS: -4.19533
• SlogP: 4.4479
• Reactive groups: 0

Topological Properties

• Globularity: 0.0896244
• Sterimol/B1: 3.89324
• Sterimol/B2: 4.73381
• Sterimol/B3: 6.52667
• Sterimol/B4: 7.88731
• Sterimol/L: 18.7519

Surface and Volume Properties

• Accessible surface: 811.086
• Positive charged surface: 550.241
• Negative charged surface: 257.749
• Volume: 543.125
• Hydrophobic surface: 582.731
• Hydrophilic surface: 228.355

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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