MMsINC Database Search


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MMsINC code: MMs02346666

Type: Neutral
Formula: C₁₄H₁₂O₄

SMILES:

O(C)c1cc(O)c(cc1)C(=O)c1ccc(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2509 kcal/mol

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

Topological Properties
Globularity: 0.103563	Sterimol/B1: 2.956	Sterimol/B2: 3.53621	Sterimol/B3: 4.14579
Sterimol/B4: 5.11948	Sterimol/L: 14.6582

Surface and Volume Properties
Accessible surface: 461.39	Positive charged surface: 285.602	Negative charged surface: 175.788	Volume: 228.125
Hydrophobic surface: 327.707	Hydrophilic surface: 133.683

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.