MMsINC Database Search


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MMsINC code: MMs00020065

Type: Neutral
Formula: C₁₅H₁₄O₄

SMILES:

O(Cc1ccccc1)c1ccc(OCC(O)=O)cc1

InChI:

InChI=1/C15H14O4/c16-15(17)11-19-14-8-6-13(7-9-14)18-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6922 kcal/mol

Physical Properties
Molecular Weight: 258.273 g/mol	logS: -3.24938	SlogP: 2.9954	Reactive groups: 0

Topological Properties
Globularity: 0.0433654	Sterimol/B1: 3.04349	Sterimol/B2: 3.61718	Sterimol/B3: 3.61803
Sterimol/B4: 4.44326	Sterimol/L: 18.1603

Surface and Volume Properties
Accessible surface: 514.178	Positive charged surface: 292.3	Negative charged surface: 221.877	Volume: 246.25
Hydrophobic surface: 392.244	Hydrophilic surface: 121.934

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

MMs00020066
ALFAAESAR-ZINC00156216