MMsINC Database Search


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MMsINC code: MMs00910234

Type: Ionized
Formula: C₂₀H₁₄NO₃-

SMILES:

O=C(Nc1ccc(cc1)C(=O)[O-])c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C20H15NO3/c22-19(21-18-12-10-17(11-13-18)20(23)24)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-13H,(H,21,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5973 kcal/mol

Physical Properties
Molecular Weight: 316.336 g/mol	logS: -6.0111	SlogP: 2.9694	Reactive groups: 0

Topological Properties
Globularity: 0.0118403	Sterimol/B1: 2.76292	Sterimol/B2: 2.7863	Sterimol/B3: 3.45924
Sterimol/B4: 4.58726	Sterimol/L: 20.0242

Surface and Volume Properties
Accessible surface: 574.072	Positive charged surface: 273.439	Negative charged surface: 296.549	Volume: 306
Hydrophobic surface: 446.556	Hydrophilic surface: 127.516

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

MMs00910233
CHEMDIV-ZINC03194992