MMsINC Database Search


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MMsINC code: MMs02254778

Type: Ionized
Formula: C₁₉H₁₃O₃-

SMILES:

O=C(c1ccc2c(cccc2)c1C(=O)[O-])c1cc(ccc1)C

InChI:

InChI=1/C19H14O3/c1-12-5-4-7-14(11-12)18(20)16-10-9-13-6-2-3-8-15(13)17(16)19(21)22/h2-11H,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1228 kcal/mol

Physical Properties
Molecular Weight: 289.31 g/mol	logS: -6.03934	SlogP: 2.74272	Reactive groups: 0

Topological Properties
Globularity: 0.0792441	Sterimol/B1: 3.50638	Sterimol/B2: 4.05969	Sterimol/B3: 4.70443
Sterimol/B4: 4.75287	Sterimol/L: 15.7954

Surface and Volume Properties
Accessible surface: 507.963	Positive charged surface: 242.709	Negative charged surface: 255.583	Volume: 278.125
Hydrophobic surface: 419.75	Hydrophilic surface: 88.213

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02254777
NCID-ZINC01601920