MMsINC Database Search


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MMsINC code: MMs01326218

Type: Ionized
Formula: C₁₅H₁₃O₄-

SMILES:

O(CCOc1ccccc1)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C15H14O4/c16-15(17)13-8-4-5-9-14(13)19-11-10-18-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.875 kcal/mol

Physical Properties
Molecular Weight: 257.265 g/mol	logS: -3.50983	SlogP: 1.5079	Reactive groups: 0

Topological Properties
Globularity: 0.0310729	Sterimol/B1: 2.68156	Sterimol/B2: 3.68198	Sterimol/B3: 4.12073
Sterimol/B4: 4.7653	Sterimol/L: 16.1644

Surface and Volume Properties
Accessible surface: 492.48	Positive charged surface: 269.554	Negative charged surface: 222.925	Volume: 247.25
Hydrophobic surface: 409.012	Hydrophilic surface: 83.468

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

search links for this molecule:

Parent related molecule:

MMs01326217
ENAMINE-ZINC03243453