MMsINC Database Search


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MMsINC code: MMs00042432

Type: Ionized
Formula: C₁₅H₁₃O₃-

SMILES:

O(Cc1ccccc1)c1ccc(cc1)CC(=O)[O-]

InChI:

InChI=1/C15H14O3/c16-15(17)10-12-6-8-14(9-7-12)18-11-13-4-2-1-3-5-13/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)=57.2278 kcal/mol

Physical Properties
Molecular Weight: 241.266 g/mol	logS: -3.49448	SlogP: 1.82437	Reactive groups: 0

Topological Properties
Globularity: 0.0500282	Sterimol/B1: 3.07678	Sterimol/B2: 3.18936	Sterimol/B3: 3.69219
Sterimol/B4: 4.02286	Sterimol/L: 15.7829

Surface and Volume Properties
Accessible surface: 487.274	Positive charged surface: 255.822	Negative charged surface: 231.452	Volume: 238.125
Hydrophobic surface: 392.387	Hydrophilic surface: 94.887

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00042431
APOLLO-ZINC00081145