MMsINC Database Search


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MMsINC code: MMs02683456

Type: Neutral
Formula: C₁₂H₁₂O₂

SMILES:

O(C)c1cc(OC)cc2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1469 kcal/mol

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

Topological Properties
Globularity: 0.0178544	Sterimol/B1: 2.37519	Sterimol/B2: 2.3753	Sterimol/B3: 2.82219
Sterimol/B4: 6.84244	Sterimol/L: 11.8431

Surface and Volume Properties
Accessible surface: 399.489	Positive charged surface: 276.285	Negative charged surface: 111.276	Volume: 191.75
Hydrophobic surface: 384.98	Hydrophilic surface: 14.509

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.