MMsINC Database Search


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MMsINC code: MMs02356354

Type: Ionized
Formula: C₁₄H₉O₃-

SMILES:

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

InChI:

InChI=1/C14H10O3/c15-13(14(16)17)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8125 kcal/mol

Physical Properties
Molecular Weight: 225.223 g/mol	logS: -4.37246	SlogP: 1.2862	Reactive groups: 0

Topological Properties
Globularity: 0.0370985	Sterimol/B1: 2.72702	Sterimol/B2: 2.73791	Sterimol/B3: 3.43055
Sterimol/B4: 3.91718	Sterimol/L: 14.8942

Surface and Volume Properties
Accessible surface: 433.664	Positive charged surface: 191.292	Negative charged surface: 237.279	Volume: 215.875
Hydrophobic surface: 305.383	Hydrophilic surface: 128.281

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:

MMs02356353
NCID-ZINC01733969