MMsINC Database Search


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MMsINC code: MMs03442609

Type: Neutral
Formula: C₁₁H₁₂O₃

SMILES:

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

InChI:

InChI=1/C11H12O3/c1-3-6-14-11-5-4-10(13-2)7-9(11)8-12/h3-5,7-8H,1,6H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2666 kcal/mol

Physical Properties
Molecular Weight: 192.214 g/mol	logS: -1.98798	SlogP: 2.0725	Reactive groups: 1

Topological Properties
Globularity: 0.0241554	Sterimol/B1: 2.14557	Sterimol/B2: 2.4794	Sterimol/B3: 2.69628
Sterimol/B4: 6.89532	Sterimol/L: 14.1821

Surface and Volume Properties
Accessible surface: 416.682	Positive charged surface: 277.764	Negative charged surface: 138.918	Volume: 191.5
Hydrophobic surface: 285.059	Hydrophilic surface: 131.623

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.