MMsINC Database Search


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MMsINC code: MMs00612163

Type: Neutral
Formula: C₁₂H₁₂O₂

SMILES:

O(C)c1cc2c(cc(OC)cc2)cc1

InChI:

InChI=1/C12H12O2/c1-13-11-5-3-10-8-12(14-2)6-4-9(10)7-11/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9515 kcal/mol

Physical Properties
Molecular Weight: 188.226 g/mol	logS: -3.36352	SlogP: 2.857	Reactive groups: 0

Topological Properties
Globularity: 0.0111072	Sterimol/B1: 2.3747	Sterimol/B2: 2.37582	Sterimol/B3: 3.87893
Sterimol/B4: 4.23745	Sterimol/L: 14.4141

Surface and Volume Properties
Accessible surface: 399.181	Positive charged surface: 273.805	Negative charged surface: 114.305	Volume: 190.75
Hydrophobic surface: 378.471	Hydrophilic surface: 20.71

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.