MMsINC Database Search


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MMsINC code: MMs02669228

Type: Neutral
Formula: C₁₂H₁₄O₃

SMILES:

O1c2cc(OC)c(O)cc2C=CC1(C)C

InChI:

InChI=1/C12H14O3/c1-12(2)5-4-8-6-9(13)11(14-3)7-10(8)15-12/h4-7,13H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9287 kcal/mol

Physical Properties
Molecular Weight: 206.241 g/mol	logS: -2.40633	SlogP: 2.585	Reactive groups: 0

Topological Properties
Globularity: 0.0952291	Sterimol/B1: 1.969	Sterimol/B2: 3.22472	Sterimol/B3: 4.64176
Sterimol/B4: 5.26143	Sterimol/L: 12.0967

Surface and Volume Properties
Accessible surface: 414.805	Positive charged surface: 295.993	Negative charged surface: 118.812	Volume: 203.125
Hydrophobic surface: 304.628	Hydrophilic surface: 110.177

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.