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MMsINC code: MMs02550755

Type: Neutral
Formula: C₁₄H₁₂O₄

SMILES:

O(c1cc(ccc1)C(O)C(O)=O)c1ccccc1

InChI:

InChI=1/C14H12O4/c15-13(14(16)17)10-5-4-8-12(9-10)18-11-6-2-1-3-7-11/h1-9,13,15H,(H,16,17)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8815 kcal/mol

Physical Properties
Molecular Weight: 244.246 g/mol	logS: -2.93445	SlogP: 2.6924	Reactive groups: 0

Topological Properties
Globularity: 0.132584	Sterimol/B1: 2.74676	Sterimol/B2: 3.92138	Sterimol/B3: 4.57434
Sterimol/B4: 4.64861	Sterimol/L: 13.9837

Surface and Volume Properties
Accessible surface: 458.113	Positive charged surface: 249.098	Negative charged surface: 209.016	Volume: 226.125
Hydrophobic surface: 326.394	Hydrophilic surface: 131.719

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

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Ions/Tautomers related molecules

MMs02550756
OAKWOOD-ZINC04269713