MMsINC Database Search


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MMsINC code: MMs00274368

Type: Ionized
Formula: C₁₅H₁₃O₄-

SMILES:

O(C)c1cc(C(=O)[O-])c(cc1)-c1ccc(OC)cc1

InChI:

InChI=1/C15H14O4/c1-18-11-5-3-10(4-6-11)13-8-7-12(19-2)9-14(13)15(16)17/h3-9H,1-2H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5627 kcal/mol

Physical Properties
Molecular Weight: 257.265 g/mol	logS: -4.14187	SlogP: 1.7343	Reactive groups: 0

Topological Properties
Globularity: 0.0539304	Sterimol/B1: 2.55126	Sterimol/B2: 3.46867	Sterimol/B3: 4.27396
Sterimol/B4: 5.33322	Sterimol/L: 16.5148

Surface and Volume Properties
Accessible surface: 486.69	Positive charged surface: 307.972	Negative charged surface: 175.756	Volume: 244.625
Hydrophobic surface: 392.132	Hydrophilic surface: 94.558

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00274367
ASINEX-ZINC02523009