MMsINC Database Search


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MMsINC code: MMs02218032

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)CC=C

InChI:

InChI=1/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5,7-8H,1,6H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.803 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -3.00763	SlogP: 2.44087	Reactive groups: 0

Topological Properties
Globularity: 0.073166	Sterimol/B1: 2.16514	Sterimol/B2: 2.60171	Sterimol/B3: 3.15622
Sterimol/B4: 9.41083	Sterimol/L: 12.732

Surface and Volume Properties
Accessible surface: 451.951	Positive charged surface: 368.487	Negative charged surface: 83.4644	Volume: 217
Hydrophobic surface: 385.749	Hydrophilic surface: 66.202

Pharmacophoric Properties
Hydrogen bond donors: 0	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.