MMsINC Database Search


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MMsINC code: MMs02258550

Type: Neutral
Formula: C₁₃H₁₂O₅

SMILES:

O1CC(=C(C(=O)C)C1=O)c1cc(OC)c(O)cc1

InChI:

InChI=1/C13H12O5/c1-7(14)12-9(6-18-13(12)16)8-3-4-10(15)11(5-8)17-2/h3-5,15H,6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3344 kcal/mol

Physical Properties
Molecular Weight: 248.234 g/mol	logS: -2.46759	SlogP: 1.3002	Reactive groups: 1

Topological Properties
Globularity: 0.173626	Sterimol/B1: 2.14458	Sterimol/B2: 3.65048	Sterimol/B3: 5.1179
Sterimol/B4: 5.48289	Sterimol/L: 11.9605

Surface and Volume Properties
Accessible surface: 445.514	Positive charged surface: 305.982	Negative charged surface: 139.533	Volume: 224.625
Hydrophobic surface: 286.771	Hydrophilic surface: 158.743

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.