MMsINC Database Search


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MMsINC code: MMs01586356

Type: Neutral
Formula: C₁₄H₁₂O₄

SMILES:

Oc1cc(O)ccc1C(OCc1ccccc1)=O

InChI:

InChI=1/C14H12O4/c15-11-6-7-12(13(16)8-11)14(17)18-9-10-4-2-1-3-5-10/h1-8,15-16H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9786 kcal/mol

Physical Properties
Molecular Weight: 244.246 g/mol	logS: -2.81061	SlogP: 2.7212	Reactive groups: 0

Topological Properties
Globularity: 0.0659488	Sterimol/B1: 3.28928	Sterimol/B2: 3.59481	Sterimol/B3: 3.75946
Sterimol/B4: 5.16862	Sterimol/L: 14.7338

Surface and Volume Properties
Accessible surface: 475.36	Positive charged surface: 276.512	Negative charged surface: 198.848	Volume: 229.25
Hydrophobic surface: 344.641	Hydrophilic surface: 130.719

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: no related molecules available.