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MMsINC code: MMs03309676

Type: Neutral
Formula: C₁₄H₁₂O₄

SMILES:

Oc1ccc(cc1)C(C(O)=O)c1ccc(O)cc1

InChI:

InChI=1/C14H12O4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13,15-16H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6559 kcal/mol

Physical Properties
Molecular Weight: 244.246 g/mol	logS: -2.33431	SlogP: 2.3143	Reactive groups: 0

Topological Properties
Globularity: 0.243124	Sterimol/B1: 2.68464	Sterimol/B2: 4.2754	Sterimol/B3: 4.82895
Sterimol/B4: 5.31538	Sterimol/L: 12.7505

Surface and Volume Properties
Accessible surface: 449.04	Positive charged surface: 260.991	Negative charged surface: 188.049	Volume: 224.875
Hydrophobic surface: 262.84	Hydrophilic surface: 186.2

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs03309677
PUBCHEM-ZINC05569597