MMsINC Database Search


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MMsINC code: MMs00013052

Type: Neutral
Formula: C₁₂H₁₂O₃

SMILES:

O(CC)C(=O)\C=C\C(=O)c1ccccc1

InChI:

InChI=1/C12H12O3/c1-2-15-12(14)9-8-11(13)10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6133 kcal/mol

Physical Properties
Molecular Weight: 204.225 g/mol	logS: -2.93099	SlogP: 1.9886	Reactive groups: 1

Topological Properties
Globularity: 0.00698139	Sterimol/B1: 2.37466	Sterimol/B2: 2.37601	Sterimol/B3: 3.7362
Sterimol/B4: 4.30844	Sterimol/L: 15.9641

Surface and Volume Properties
Accessible surface: 444.237	Positive charged surface: 248.835	Negative charged surface: 195.401	Volume: 203.5
Hydrophobic surface: 341.866	Hydrophilic surface: 102.371

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.