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MMsINC code: MMs00472758

Type: Ionized
Formula: C₂₂H₁₄NO₄-

SMILES:

O=C1c2c(-c3c1cccc3)c(ccc2)C(=O)NC(C(=O)[O-])c1ccccc1

InChI:

InChI=1/C22H15NO4/c24-20-15-10-5-4-9-14(15)18-16(20)11-6-12-17(18)21(25)23-19(22(26)27)13-7-2-1-3-8-13/h1-12,19H,(H,23,25)(H,26,27)/p-1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.191 kcal/mol

Physical Properties
Molecular Weight: 356.357 g/mol	logS: -6.40889	SlogP: 2.2145	Reactive groups: 0

Topological Properties
Globularity: 0.0911901	Sterimol/B1: 3.40926	Sterimol/B2: 4.09041	Sterimol/B3: 4.35248
Sterimol/B4: 7.84126	Sterimol/L: 13.4271

Surface and Volume Properties
Accessible surface: 569.044	Positive charged surface: 276.484	Negative charged surface: 282.169	Volume: 332.125
Hydrophobic surface: 414.549	Hydrophilic surface: 154.495

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00472757
AURORAFEINCHEMIE-ZINC05203789