MMsINC Database Search


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MMsINC code: MMs02216527

Type: Neutral
Formula: C₁₇H₁₂O₂

SMILES:

O1C(=CC(=O)C=C1c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H12O2/c18-15-11-16(13-7-3-1-4-8-13)19-17(12-15)14-9-5-2-6-10-14/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1636 kcal/mol

Physical Properties
Molecular Weight: 248.281 g/mol	logS: -5.09034	SlogP: 3.6679	Reactive groups: 1

Topological Properties
Globularity: 4.24068e-07	Sterimol/B1: 2.09752	Sterimol/B2: 2.10251	Sterimol/B3: 3.23167
Sterimol/B4: 7.26238	Sterimol/L: 14.5449

Surface and Volume Properties
Accessible surface: 475.074	Positive charged surface: 224.584	Negative charged surface: 250.49	Volume: 246.5
Hydrophobic surface: 426.59	Hydrophilic surface: 48.484

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.