MMsINC Database Search


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MMsINC code: MMs02759951

Type: Neutral
Formula: C₁₂H₁₂O₂

SMILES:

Oc1ccccc1\C=C\1/CCCC/1=O

InChI:

InChI=1/C12H12O2/c13-11-6-2-1-4-9(11)8-10-5-3-7-12(10)14/h1-2,4,6,8,13H,3,5,7H2/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1084 kcal/mol

Physical Properties
Molecular Weight: 188.226 g/mol	logS: -1.9577	SlogP: 2.5286	Reactive groups: 1

Topological Properties
Globularity: 0.067303	Sterimol/B1: 2.33115	Sterimol/B2: 2.55005	Sterimol/B3: 3.70593
Sterimol/B4: 5.85774	Sterimol/L: 11.8374

Surface and Volume Properties
Accessible surface: 388.437	Positive charged surface: 236.73	Negative charged surface: 151.707	Volume: 188.875
Hydrophobic surface: 299.185	Hydrophilic surface: 89.252

Pharmacophoric Properties
Hydrogen bond donors: 1	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.