MMsINC Database Search


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MMsINC code: MMs00829763

Type: Neutral
Formula: C₁₇H₁₂O₅

SMILES:

o1c2c(cc(OC(=O)C)cc2)c(C(O)=O)c1-c1ccccc1

InChI:

InChI=1/C17H12O5/c1-10(18)21-12-7-8-14-13(9-12)15(17(19)20)16(22-14)11-5-3-2-4-6-11/h2-9H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0501 kcal/mol

Physical Properties
Molecular Weight: 296.278 g/mol	logS: -5.54831	SlogP: 3.7233	Reactive groups: 0

Topological Properties
Globularity: 0.0207682	Sterimol/B1: 2.76264	Sterimol/B2: 3.46098	Sterimol/B3: 4.26167
Sterimol/B4: 5.50451	Sterimol/L: 16.8509

Surface and Volume Properties
Accessible surface: 522.69	Positive charged surface: 273.831	Negative charged surface: 243.207	Volume: 268
Hydrophobic surface: 391.893	Hydrophilic surface: 130.797

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

MMs00829764
CHEMDIV-ZINC00043006