MMsINC Database Search


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MMsINC code: MMs01529134

Type: Neutral
Formula: C₁₂H₁₂O₂

SMILES:

o1c2c(cccc2)c(CC)c1C(=O)C

InChI:

InChI=1/C12H12O2/c1-3-9-10-6-4-5-7-11(10)14-12(9)8(2)13/h4-7H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6973 kcal/mol

Physical Properties
Molecular Weight: 188.226 g/mol	logS: -3.97109	SlogP: 3.19777	Reactive groups: 0

Topological Properties
Globularity: 0.0629844	Sterimol/B1: 2.08037	Sterimol/B2: 2.48216	Sterimol/B3: 3.40669
Sterimol/B4: 7.03395	Sterimol/L: 11.5017

Surface and Volume Properties
Accessible surface: 396.006	Positive charged surface: 244.877	Negative charged surface: 146.735	Volume: 189.875
Hydrophobic surface: 339.708	Hydrophilic surface: 56.298

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.