MMsINC Database Search


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MMsINC code: MMs02263736

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

O(C)c1ccc(OC)cc1C(O)CC=C

InChI:

InChI=1/C12H16O3/c1-4-5-11(13)10-8-9(14-2)6-7-12(10)15-3/h4,6-8,11,13H,1,5H2,2-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6348 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -1.94826	SlogP: 2.4088	Reactive groups: 0

Topological Properties
Globularity: 0.0616302	Sterimol/B1: 2.43265	Sterimol/B2: 2.48481	Sterimol/B3: 3.57711
Sterimol/B4: 7.67864	Sterimol/L: 13.4065

Surface and Volume Properties
Accessible surface: 444.228	Positive charged surface: 320.819	Negative charged surface: 123.409	Volume: 215.25
Hydrophobic surface: 350.839	Hydrophilic surface: 93.389

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.