MMsINC Database Search


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MMsINC code: MMs02993871

Type: Ionized
Formula: C₂₃H₁₄NO₃-

SMILES:

O=C(c1ccccc1-c1ccccc1C(=O)[O-])c1nc2c(cc1)cccc2

InChI:

InChI=1/C23H15NO3/c25-22(21-14-13-15-7-1-6-12-20(15)24-21)18-10-4-2-8-16(18)17-9-3-5-11-19(17)23(26)27/h1-14H,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.666 kcal/mol

Physical Properties
Molecular Weight: 352.369 g/mol	logS: -6.85538	SlogP: 3.4963	Reactive groups: 0

Topological Properties
Globularity: 0.159068	Sterimol/B1: 4.3875	Sterimol/B2: 4.60546	Sterimol/B3: 5.02635
Sterimol/B4: 6.92985	Sterimol/L: 14.4776

Surface and Volume Properties
Accessible surface: 567.916	Positive charged surface: 290.619	Negative charged surface: 273.536	Volume: 333.875
Hydrophobic surface: 478.186	Hydrophilic surface: 89.73

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02993870
PUBCHEM-ZINC03101769