MMsINC Database Search


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MMsINC code: MMs03240038

Type: Neutral
Formula: C₁₂H₁₂O₃

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2784 kcal/mol

Physical Properties
Molecular Weight: 204.225 g/mol	logS: -2.93099	SlogP: 1.832	Reactive groups: 1

Topological Properties
Globularity: 0.00701937	Sterimol/B1: 2.3752	Sterimol/B2: 2.37559	Sterimol/B3: 3.59067
Sterimol/B4: 4.28306	Sterimol/L: 15.9435

Surface and Volume Properties
Accessible surface: 446.227	Positive charged surface: 248.501	Negative charged surface: 197.725	Volume: 203.625
Hydrophobic surface: 338.206	Hydrophilic surface: 108.021

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.