MMsINC Database Search


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MMsINC code: MMs00584094

Type: Neutral
Formula: C₁₃H₈O₄

SMILES:

O1Cc2c(cc(cc2)-c2oc(cc2)C=O)C1=O

InChI:

InChI=1/C13H8O4/c14-6-10-3-4-12(17-10)8-1-2-9-7-16-13(15)11(9)5-8/h1-6H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1122 kcal/mol

Physical Properties
Molecular Weight: 228.203 g/mol	logS: -4.04187	SlogP: 2.6959	Reactive groups: 1

Topological Properties
Globularity: 0.00615127	Sterimol/B1: 2.37833	Sterimol/B2: 2.37878	Sterimol/B3: 2.44624
Sterimol/B4: 6.39839	Sterimol/L: 13.3582

Surface and Volume Properties
Accessible surface: 423.22	Positive charged surface: 238.568	Negative charged surface: 184.652	Volume: 203.25
Hydrophobic surface: 260.354	Hydrophilic surface: 162.866

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.