MMsINC Database Search


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MMsINC code: MMs03546606

Type: Neutral
Formula: C₁₃H₈O₄

SMILES:

O1C=2C(C(O)=CC(=O)C=2)=C(O)c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8005 kcal/mol

Physical Properties
Molecular Weight: 228.203 g/mol	logS: -3.29882	SlogP: 2.2566	Reactive groups: 1

Topological Properties
Globularity: 8.50115e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09921	Sterimol/B3: 3.73529
Sterimol/B4: 4.9765	Sterimol/L: 12.3456

Surface and Volume Properties
Accessible surface: 402.788	Positive charged surface: 215.916	Negative charged surface: 181.336	Volume: 200.5
Hydrophobic surface: 281.105	Hydrophilic surface: 121.683

Pharmacophoric Properties
Hydrogen bond donors: 3	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.