MMsINC Database Search


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MMsINC code: MMs00016563

Type: Neutral
Formula: C₁₅H₁₂O₂

SMILES:

Oc1ccc(cc1)\C=C\C(=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9176 kcal/mol

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

Topological Properties
Globularity: 0.00156373	Sterimol/B1: 2.12738	Sterimol/B2: 2.21807	Sterimol/B3: 3.21202
Sterimol/B4: 5.22737	Sterimol/L: 15.2217

Surface and Volume Properties
Accessible surface: 465.352	Positive charged surface: 230.04	Negative charged surface: 235.312	Volume: 225.25
Hydrophobic surface: 377.996	Hydrophilic surface: 87.356

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: no related molecules available.