MMsINC Database Search


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MMsINC code: MMs02893985

Type: Neutral
Formula: C₁₆H₁₂O₂

SMILES:

O1CC(=CC(=O)c2c1cccc2)c1ccccc1

InChI:

InChI=1/C16H12O2/c17-15-10-13(12-6-2-1-3-7-12)11-18-16-9-5-4-8-14(15)16/h1-10H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5471 kcal/mol

Physical Properties
Molecular Weight: 236.27 g/mol	logS: -4.17232	SlogP: 3.3453	Reactive groups: 1

Topological Properties
Globularity: 0.0975468	Sterimol/B1: 2.84344	Sterimol/B2: 3.59197	Sterimol/B3: 4.16683
Sterimol/B4: 4.90366	Sterimol/L: 13.9859

Surface and Volume Properties
Accessible surface: 454.622	Positive charged surface: 246.863	Negative charged surface: 207.759	Volume: 234.125
Hydrophobic surface: 394.697	Hydrophilic surface: 59.925

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.