NIH-ZINC06507060

MMsINC code: MMs02538434

• Type: Neutral
• Formula: C₂₃H₂₇N₃O₇
• SMILES: OC12C(CC3C(C1=O)C(=O)c1c(C3)c(N(C)C)ccc1O)C(N(C)C)C(O)=C(C(=O)N)C2=O
• InChI: InChI=1/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,14,17,27,29,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11+,14-,17-,23-/m1/s1

Potential Energy
Epot(MMFF94)=214.162 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 457.483 g/mol
• logS: -2.67381
• SlogP: -0.44023
• Reactive groups: 1

Topological Properties

• Globularity: 0.0684266
• Sterimol/B1: 2.37204
• Sterimol/B2: 3.51653
• Sterimol/B3: 5.36563
• Sterimol/B4: 7.44537
• Sterimol/L: 16.8866

Surface and Volume Properties

• Accessible surface: 649.836
• Positive charged surface: 485.955
• Negative charged surface: 163.881
• Volume: 402
• Hydrophobic surface: 394.216
• Hydrophilic surface: 255.62

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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