MMsINC Database Search


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MMsINC code: MMs03137156

Type: Neutral
Formula: C₁₂H₁₄O₃

SMILES:

O(C(=O)C)c1ccc(cc1OC)\C=C/C

InChI:

InChI=1/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4-8H,1-3H3/b5-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7245 kcal/mol

Physical Properties
Molecular Weight: 206.241 g/mol	logS: -3.21587	SlogP: 2.6536	Reactive groups: 0

Topological Properties
Globularity: 0.0980211	Sterimol/B1: 2.19358	Sterimol/B2: 4.26919	Sterimol/B3: 4.50666
Sterimol/B4: 5.28347	Sterimol/L: 12.9123

Surface and Volume Properties
Accessible surface: 429.874	Positive charged surface: 282.055	Negative charged surface: 147.819	Volume: 208.375
Hydrophobic surface: 367.213	Hydrophilic surface: 62.661

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.