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MMsINC code: MMs00048525

Type: Neutral
Formula: C₁₄H₁₂O₄

SMILES:

O(c1ccccc1C(O)=O)c1ccccc1OC

InChI:

InChI=1/C14H12O4/c1-17-12-8-4-5-9-13(12)18-11-7-3-2-6-10(11)14(15)16/h2-9H,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6577 kcal/mol

Physical Properties
Molecular Weight: 244.246 g/mol	logS: -3.18737	SlogP: 3.1857	Reactive groups: 0

Topological Properties
Globularity: 0.263785	Sterimol/B1: 2.41701	Sterimol/B2: 4.30099	Sterimol/B3: 4.9079
Sterimol/B4: 7.34654	Sterimol/L: 12.2355

Surface and Volume Properties
Accessible surface: 456.263	Positive charged surface: 291.698	Negative charged surface: 164.566	Volume: 230
Hydrophobic surface: 361.355	Hydrophilic surface: 94.908

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00048526
APOLLO-ZINC00190807