MMsINC Database Search


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MMsINC code: MMs00093263

Type: Neutral
Formula: C₁₂H₁₂O₃

SMILES:

O1c2c(C(=CC1=O)C)c(OC)cc(c2)C

InChI:

InChI=1/C12H12O3/c1-7-4-9(14-3)12-8(2)6-11(13)15-10(12)5-7/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0894 kcal/mol

Physical Properties
Molecular Weight: 204.225 g/mol	logS: -3.6257	SlogP: 2.32592	Reactive groups: 0

Topological Properties
Globularity: 0.030204	Sterimol/B1: 2.37531	Sterimol/B2: 2.51239	Sterimol/B3: 3.96377
Sterimol/B4: 6.66239	Sterimol/L: 11.0497

Surface and Volume Properties
Accessible surface: 396.663	Positive charged surface: 259	Negative charged surface: 137.663	Volume: 197.5
Hydrophobic surface: 329.784	Hydrophilic surface: 66.879

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.