MMsINC Database Search


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MMsINC code: MMs02737668

Type: Ionized
Formula: C₂₃H₁₅N₂O₅-

SMILES:

O=C1N(C(=O)c2c1cc(cc2)C(=O)[O-])c1ccc(cc1)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C23H16N2O5/c1-13-2-7-16(8-3-13)24-20(26)14-4-9-17(10-5-14)25-21(27)18-11-6-15(23(29)30)12-19(18)22(25)28/h2-12H,1H3,(H,24,26)(H,29,30)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0343 kcal/mol

Physical Properties
Molecular Weight: 399.382 g/mol	logS: -6.43235	SlogP: 2.41142	Reactive groups: 0

Topological Properties
Globularity: 0.00868508	Sterimol/B1: 2.62346	Sterimol/B2: 2.795	Sterimol/B3: 4.09818
Sterimol/B4: 4.98636	Sterimol/L: 22.7838

Surface and Volume Properties
Accessible surface: 651.41	Positive charged surface: 318.414	Negative charged surface: 332.996	Volume: 362.125
Hydrophobic surface: 451.848	Hydrophilic surface: 199.562

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

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

search links for this molecule:

Parent related molecule:

MMs02737667
PUBCHEM-ZINC00754889