MMsINC Database Search


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MMsINC code: MMs00010968

Type: Neutral
Formula: C₁₃H₁₂O₂

SMILES:

O(c1cc(OC)ccc1)c1ccccc1

InChI:

InChI=1/C13H12O2/c1-14-12-8-5-9-13(10-12)15-11-6-3-2-4-7-11/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0813 kcal/mol

Physical Properties
Molecular Weight: 200.237 g/mol	logS: -3.21797	SlogP: 3.4875	Reactive groups: 0

Topological Properties
Globularity: 0.0824808	Sterimol/B1: 2.41968	Sterimol/B2: 2.73837	Sterimol/B3: 3.65121
Sterimol/B4: 5.96234	Sterimol/L: 13.0875

Surface and Volume Properties
Accessible surface: 422.036	Positive charged surface: 265.644	Negative charged surface: 156.392	Volume: 204.625
Hydrophobic surface: 411.254	Hydrophilic surface: 10.782

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.