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MMsINC code: MMs01370669

Type: Tautomer
Formula: C₁₄H₁₂O₃

SMILES:

OC(c1ccccc1C(O)=O)c1ccccc1

InChI:

InChI=1/C14H12O3/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17/h1-9,13,15H,(H,16,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6941 kcal/mol

Physical Properties
Molecular Weight: 228.247 g/mol	logS: -2.8932	SlogP: 2.562	Reactive groups: 0

Topological Properties
Globularity: 0.186822	Sterimol/B1: 2.1178	Sterimol/B2: 4.10595	Sterimol/B3: 5.14472
Sterimol/B4: 5.45795	Sterimol/L: 11.6917

Surface and Volume Properties
Accessible surface: 417.604	Positive charged surface: 225.121	Negative charged surface: 192.483	Volume: 217.625
Hydrophobic surface: 310.789	Hydrophilic surface: 106.815

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs01370668
ENAMINE-ZINC03321973