MMsINC Database Search


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MMsINC code: MMs02278554

Type: Neutral
Formula: C₁₅H₁₄O₅

SMILES:

Oc1ccc(O)cc1CCc1cc(C(O)=O)c(O)cc1

InChI:

InChI=1/C15H14O5/c16-11-4-6-13(17)10(8-11)3-1-9-2-5-14(18)12(7-9)15(19)20/h2,4-8,16-18H,1,3H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7711 kcal/mol

Physical Properties
Molecular Weight: 274.272 g/mol	logS: -2.44628	SlogP: 2.28674	Reactive groups: 0

Topological Properties
Globularity: 0.0241912	Sterimol/B1: 2.44803	Sterimol/B2: 2.64408	Sterimol/B3: 3.02213
Sterimol/B4: 6.70371	Sterimol/L: 14.9164

Surface and Volume Properties
Accessible surface: 494.285	Positive charged surface: 300.279	Negative charged surface: 194.007	Volume: 248.625
Hydrophobic surface: 271.875	Hydrophilic surface: 222.41

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

MMs02278555
NCID-ZINC01634585