MMsINC Database Search


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MMsINC code: MMs00018082

Type: Neutral
Formula: C₁₆H₁₂O₂

SMILES:

O=C1c2c(c(ccc2C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C16H12O2/c1-9-7-8-10(2)14-13(9)15(17)11-5-3-4-6-12(11)16(14)18/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2847 kcal/mol

Physical Properties
Molecular Weight: 236.27 g/mol	logS: -4.83284	SlogP: 3.07884	Reactive groups: 0

Topological Properties
Globularity: 0.0322183	Sterimol/B1: 1.969	Sterimol/B2: 2.45762	Sterimol/B3: 2.73622
Sterimol/B4: 7.77468	Sterimol/L: 12.0222

Surface and Volume Properties
Accessible surface: 431.196	Positive charged surface: 238.978	Negative charged surface: 192.217	Volume: 228.875
Hydrophobic surface: 379.525	Hydrophilic surface: 51.671

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.