IBS-ZINC01755023

MMsINC code: MMs01772856

• Type: Neutral
• Formula: C₂₂H₂₀N₂O₇
• SMILES: O=C1C(C(=O)c2ccc(cc2)C)C(N(CCCC(O)=O)C1=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1/C22H20N2O7/c1-13-4-6-15(7-5-13)20(27)18-19(14-8-10-16(11-9-14)24(30)31)23(22(29)21(18)28)12-2-3-17(25)26/h4-11,18-19H,2-3,12H2,1H3,(H,25,26)/t18-,19+/m1/s1

Potential Energy
Epot(MMFF94)=81.6744 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 424.409 g/mol
• logS: -5.10462
• SlogP: 2.81502
• Reactive groups: 0

Topological Properties

• Globularity: 0.113612
• Sterimol/B1: 3.77921
• Sterimol/B2: 4.87976
• Sterimol/B3: 5.14892
• Sterimol/B4: 8.79405
• Sterimol/L: 17.7151

Surface and Volume Properties

• Accessible surface: 681.121
• Positive charged surface: 333.727
• Negative charged surface: 347.395
• Volume: 377.25
• Hydrophobic surface: 403.757
• Hydrophilic surface: 277.364

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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