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CHEMBRIDGE-ZINC02868601

MMsINC code: MMs00729897

Type: Ionized
Formula: C₂₄H₁₇N₂O₅-

SMILES:

O=C1N(C(C)c2ccccc2)C(=O)c2c1cc(cc2)C(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C24H18N2O5/c1-14(15-7-3-2-4-8-15)26-22(28)17-12-11-16(13-19(17)23(26)29)21(27)25-20-10-6-5-9-18(20)24(30)31/h2-14H,1H3,(H,25,27)(H,30,31)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2903 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 413.409 g/mol	logS: -6.22968	SlogP: 2.7551	Reactive groups: 0

Topological Properties
Globularity: 0.0733666	Sterimol/B1: 2.49896	Sterimol/B2: 3.84793	Sterimol/B3: 5.02106
Sterimol/B4: 7.40302	Sterimol/L: 18.445

Surface and Volume Properties
Accessible surface: 663.423	Positive charged surface: 335.794	Negative charged surface: 327.629	Volume: 377.25
Hydrophobic surface: 481.975	Hydrophilic surface: 181.448

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00729896
CHEMBRIDGE-ZINC02868601