PUBCHEM-ZINC03873259

MMsINC code: MMs03081807

• 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/h5-6,9,11,17,27-28,32-33H,7-8,24H2,1-4H3/b22-16-/t9-,11+,17-,23+/m0/s1

Potential Energy
Epot(MMFF94)=225.352 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 457.483 g/mol
• logS: -2.25573
• SlogP: 0.02997
• Reactive groups: 1

Topological Properties

• Globularity: 0.211363
• Sterimol/B1: 2.92469
• Sterimol/B2: 3.3405
• Sterimol/B3: 6.58415
• Sterimol/B4: 7.25466
• Sterimol/L: 14.3091

Surface and Volume Properties

• Accessible surface: 659.024
• Positive charged surface: 521.084
• Negative charged surface: 137.939
• Volume: 402.625
• Hydrophobic surface: 399.246
• Hydrophilic surface: 259.778

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• 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