MMsINC Database Search


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MMsINC code: MMs00005056

Type: Ionized
Formula: C₁₅H₁₃O₂-

SMILES:

O=C([O-])c1ccccc1CCc1ccccc1

InChI:

InChI=1/C15H14O2/c16-15(17)14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/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)=54.1668 kcal/mol

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

Topological Properties
Globularity: 0.0413183	Sterimol/B1: 2.71952	Sterimol/B2: 2.96966	Sterimol/B3: 3.94431
Sterimol/B4: 4.80904	Sterimol/L: 14.3986

Surface and Volume Properties
Accessible surface: 445.787	Positive charged surface: 225.186	Negative charged surface: 220.601	Volume: 231
Hydrophobic surface: 379.325	Hydrophilic surface: 66.462

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:

MMs00005055
ACROSORGANICS-ZINC00155141