MMsINC Database Search


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MMsINC code: MMs02989148

Type: Neutral
Formula: C₁₆H₁₄O₂

SMILES:

O=C(C)c1ccccc1-c1ccccc1C(=O)C

InChI:

InChI=1/C16H14O2/c1-11(17)13-7-3-5-9-15(13)16-10-6-4-8-14(16)12(2)18/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.696 kcal/mol

Physical Properties
Molecular Weight: 238.286 g/mol	logS: -4.4358	SlogP: 3.7588	Reactive groups: 0

Topological Properties
Globularity: 0.284357	Sterimol/B1: 2.4462	Sterimol/B2: 2.46336	Sterimol/B3: 5.967
Sterimol/B4: 6.49241	Sterimol/L: 11.9844

Surface and Volume Properties
Accessible surface: 444.077	Positive charged surface: 253.161	Negative charged surface: 189.517	Volume: 239.75
Hydrophobic surface: 411.838	Hydrophilic surface: 32.239

Pharmacophoric Properties
Hydrogen bond donors: 0	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.