MMsINC Database Search


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MMsINC code: MMs00868968

Type: Ionized
Formula: C₁₆H₁₅O₃-

SMILES:

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

InChI:

InChI=1/C16H16O3/c1-2-19-16(15(17)18,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,2H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.557 kcal/mol

Physical Properties
Molecular Weight: 255.293 g/mol	logS: -3.85248	SlogP: 2.0281	Reactive groups: 0

Topological Properties
Globularity: 0.263373	Sterimol/B1: 2.01157	Sterimol/B2: 3.46556	Sterimol/B3: 5.61646
Sterimol/B4: 8.49364	Sterimol/L: 12.3607

Surface and Volume Properties
Accessible surface: 475.551	Positive charged surface: 260.954	Negative charged surface: 214.597	Volume: 256.75
Hydrophobic surface: 383.582	Hydrophilic surface: 91.969

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:

MMs00868967
CHEMDIV-ZINC01853146