MMsINC Database Search


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MMsINC code: MMs02356392

Type: Ionized
Formula: C₁₅H₁₃O₃-

SMILES:

OC(C(C(=O)[O-])c1ccccc1)c1ccccc1

InChI:

InChI=1/C15H14O3/c16-14(12-9-5-2-6-10-12)13(15(17)18)11-7-3-1-4-8-11/h1-10,13-14,16H,(H,17,18)/p-1/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.567 kcal/mol

Physical Properties
Molecular Weight: 241.266 g/mol	logS: -3.11612	SlogP: 1.3492	Reactive groups: 0

Topological Properties
Globularity: 0.10094	Sterimol/B1: 2.83478	Sterimol/B2: 3.57446	Sterimol/B3: 4.76331
Sterimol/B4: 4.97797	Sterimol/L: 14.2055

Surface and Volume Properties
Accessible surface: 454.469	Positive charged surface: 221.481	Negative charged surface: 232.988	Volume: 235.375
Hydrophobic surface: 366.499	Hydrophilic surface: 87.97

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02356391
NCID-ZINC01733997