MMsINC Database Search


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MMsINC code: MMs02284136

Type: Neutral
Formula: C₁₅H₁₂O₅

SMILES:

Oc1ccc(cc1C(O)=O)\C=C\c1cc(O)c(O)cc1

InChI:

InChI=1/C15H12O5/c16-12-5-3-9(7-11(12)15(19)20)1-2-10-4-6-13(17)14(18)8-10/h1-8,16-18H,(H,19,20)/b2-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6478 kcal/mol

Physical Properties
Molecular Weight: 272.256 g/mol	logS: -3.14261	SlogP: 2.672	Reactive groups: 0

Topological Properties
Globularity: 0.00389433	Sterimol/B1: 2.15118	Sterimol/B2: 2.23623	Sterimol/B3: 2.96807
Sterimol/B4: 6.08394	Sterimol/L: 15.8702

Surface and Volume Properties
Accessible surface: 493.592	Positive charged surface: 275.476	Negative charged surface: 218.116	Volume: 244.125
Hydrophobic surface: 264.049	Hydrophilic surface: 229.543

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

MMs02284137
NCID-ZINC01642261