MMsINC Database Search


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MMsINC code: MMs00618207

Type: Neutral
Formula: C₁₃H₁₂O₄

SMILES:

O1c2c(ccc(OC(=O)C)c2C)C(=CC1=O)C

InChI:

InChI=1/C13H12O4/c1-7-6-12(15)17-13-8(2)11(16-9(3)14)5-4-10(7)13/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4399 kcal/mol

Physical Properties
Molecular Weight: 232.235 g/mol	logS: -3.61539	SlogP: 2.24262	Reactive groups: 0

Topological Properties
Globularity: 0.0365302	Sterimol/B1: 2.65062	Sterimol/B2: 2.71041	Sterimol/B3: 3.14311
Sterimol/B4: 6.45472	Sterimol/L: 13.1584

Surface and Volume Properties
Accessible surface: 435.872	Positive charged surface: 245.458	Negative charged surface: 190.414	Volume: 217.25
Hydrophobic surface: 338.656	Hydrophilic surface: 97.216

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.