MMsINC Database Search


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MMsINC code: MMs02360654

Type: Ionized
Formula: C₁₅H₁₃O₂-

SMILES:

O=C([O-])c1cc(ccc1)CCc1ccccc1

InChI:

InChI=1/C15H14O2/c16-15(17)14-8-4-7-13(11-14)10-9-12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6037 kcal/mol

Physical Properties
Molecular Weight: 225.267 g/mol	logS: -4.10603	SlogP: 1.83524	Reactive groups: 0

Topological Properties
Globularity: 0.0247696	Sterimol/B1: 2.6563	Sterimol/B2: 2.89246	Sterimol/B3: 4.52788
Sterimol/B4: 4.53358	Sterimol/L: 15.1923

Surface and Volume Properties
Accessible surface: 465.768	Positive charged surface: 232.298	Negative charged surface: 233.47	Volume: 231.5
Hydrophobic surface: 376.271	Hydrophilic surface: 89.497

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

MMs02360653
NCID-ZINC01745635