MMsINC Database Search


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MMsINC code: MMs00867455

Type: Ionized
Formula: C₁₅H₁₃O₂-

SMILES:

O=C([O-])C(Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C15H14O2/c16-15(17)14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,16,17)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3162 kcal/mol

Physical Properties
Molecular Weight: 225.267 g/mol	logS: -3.38013	SlogP: 1.76277	Reactive groups: 0

Topological Properties
Globularity: 0.201223	Sterimol/B1: 2.88557	Sterimol/B2: 3.16305	Sterimol/B3: 3.69415
Sterimol/B4: 6.55221	Sterimol/L: 11.4182

Surface and Volume Properties
Accessible surface: 438.77	Positive charged surface: 228.026	Negative charged surface: 210.744	Volume: 231.75
Hydrophobic surface: 360.875	Hydrophilic surface: 77.895

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

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:

MMs00867454
CHEMDIV-ZINC01663877