MMsINC Database Search


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MMsINC code: MMs00042119

Type: Neutral
Formula: C₁₄H₁₂O₄

SMILES:

O(C)c1cc(O)c(cc1)C(=O)c1ccccc1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2031 kcal/mol

Physical Properties
Molecular Weight: 244.246 g/mol	logS: -2.78417	SlogP: 2.3374	Reactive groups: 0

Topological Properties
Globularity: 0.109983	Sterimol/B1: 3.35746	Sterimol/B2: 3.84557	Sterimol/B3: 4.33645
Sterimol/B4: 4.66663	Sterimol/L: 14.5515

Surface and Volume Properties
Accessible surface: 456.065	Positive charged surface: 288.759	Negative charged surface: 167.306	Volume: 225.875
Hydrophobic surface: 335.805	Hydrophilic surface: 120.26

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.