MMsINC Database Search


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MMsINC code: MMs00013642

Type: Ionized
Formula: C₁₄H₉O₃-

SMILES:

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

InChI:

InChI=1/C14H10O3/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17/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)=63.4143 kcal/mol

Physical Properties
Molecular Weight: 225.223 g/mol	logS: -3.68754	SlogP: 1.2811	Reactive groups: 0

Topological Properties
Globularity: 0.0650743	Sterimol/B1: 2.76505	Sterimol/B2: 2.87034	Sterimol/B3: 3.1272
Sterimol/B4: 5.28785	Sterimol/L: 14.0061

Surface and Volume Properties
Accessible surface: 433.265	Positive charged surface: 194.992	Negative charged surface: 238.272	Volume: 214.625
Hydrophobic surface: 310.998	Hydrophilic surface: 122.267

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:

MMs00013641
ACROSORGANICS-ZINC02504355