MMsINC Database Search


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MMsINC code: MMs02284140

Type: Neutral
Formula: C₁₅H₁₄O₅

SMILES:

Oc1ccc(cc1C(O)=O)CCc1cc(O)c(O)cc1

InChI:

InChI=1/C15H14O5/c16-12-5-3-9(7-11(12)15(19)20)1-2-10-4-6-13(17)14(18)8-10/h3-8,16-18H,1-2H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.899 kcal/mol

Physical Properties
Molecular Weight: 274.272 g/mol	logS: -2.75973	SlogP: 2.28674	Reactive groups: 0

Topological Properties
Globularity: 0.0189177	Sterimol/B1: 2.572	Sterimol/B2: 2.5897	Sterimol/B3: 2.9148
Sterimol/B4: 6.79183	Sterimol/L: 15.5288

Surface and Volume Properties
Accessible surface: 502.23	Positive charged surface: 303.944	Negative charged surface: 198.286	Volume: 248.875
Hydrophobic surface: 271.932	Hydrophilic surface: 230.298

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs02284141
NCID-ZINC01642264