MMsINC Database Search


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MMsINC code: MMs02144158

Type: Neutral
Formula: C₁₆H₁₂O₂

SMILES:

O1c2c(cccc2)C(=O)C(C)=C1c1ccccc1

InChI:

InChI=1/C16H12O2/c1-11-15(17)13-9-5-6-10-14(13)18-16(11)12-7-3-2-4-8-12/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2198 kcal/mol

Physical Properties
Molecular Weight: 236.27 g/mol	logS: -4.56544	SlogP: 3.6929	Reactive groups: 1

Topological Properties
Globularity: 0.0496983	Sterimol/B1: 2.30947	Sterimol/B2: 2.48669	Sterimol/B3: 3.48105
Sterimol/B4: 6.6558	Sterimol/L: 14.1861

Surface and Volume Properties
Accessible surface: 450.837	Positive charged surface: 246.408	Negative charged surface: 204.429	Volume: 233.75
Hydrophobic surface: 414.916	Hydrophilic surface: 35.921

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.