MMsINC Database Search


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MMsINC code: MMs02287188

Type: Neutral
Formula: C₁₃H₁₂O₄

SMILES:

O1CC\C(=C/c2cc(ccc2O)C(=O)C)\C1=O

InChI:

InChI=1/C13H12O4/c1-8(14)9-2-3-12(15)11(6-9)7-10-4-5-17-13(10)16/h2-3,6-7,15H,4-5H2,1H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2406 kcal/mol

Physical Properties
Molecular Weight: 232.235 g/mol	logS: -2.2631	SlogP: 1.9251	Reactive groups: 0

Topological Properties
Globularity: 0.0421053	Sterimol/B1: 2.54878	Sterimol/B2: 2.58934	Sterimol/B3: 3.1262
Sterimol/B4: 7.02429	Sterimol/L: 12.1422

Surface and Volume Properties
Accessible surface: 426.072	Positive charged surface: 255	Negative charged surface: 171.072	Volume: 214
Hydrophobic surface: 273.929	Hydrophilic surface: 152.143

Pharmacophoric Properties
Hydrogen bond donors: 1	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.