MMsINC Database Search


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MMsINC code: MMs00016342

Type: Neutral
Formula: C₁₅H₁₂O₂

SMILES:

Oc1ccccc1\C=C\C(=O)c1ccccc1

InChI:

InChI=1/C15H12O2/c16-14-9-5-4-8-13(14)10-11-15(17)12-6-2-1-3-7-12/h1-11,16H/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8614 kcal/mol

Physical Properties
Molecular Weight: 224.259 g/mol	logS: -3.60156	SlogP: 3.2883	Reactive groups: 1

Topological Properties
Globularity: 0.0016249	Sterimol/B1: 2.11201	Sterimol/B2: 2.22941	Sterimol/B3: 3.55839
Sterimol/B4: 4.96735	Sterimol/L: 14.6793

Surface and Volume Properties
Accessible surface: 460.86	Positive charged surface: 228.321	Negative charged surface: 232.539	Volume: 225.375
Hydrophobic surface: 380.256	Hydrophilic surface: 80.604

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

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Ions/Tautomers related molecules

MMs00016343
ACROSORGANICS-ZINC03894725