MMsINC Database Search


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MMsINC code: MMs00079553

Type: Neutral
Formula: C₁₂H₈O₄

SMILES:

O1c2c(ccc3OCC(=O)c23)C(=CC1=O)C

InChI:

InChI=1/C12H8O4/c1-6-4-10(14)16-12-7(6)2-3-9-11(12)8(13)5-15-9/h2-4H,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8912 kcal/mol

Physical Properties
Molecular Weight: 216.192 g/mol	logS: -3.60553	SlogP: 1.584	Reactive groups: 0

Topological Properties
Globularity: 0.0186001	Sterimol/B1: 2.37691	Sterimol/B2: 2.3812	Sterimol/B3: 3.61155
Sterimol/B4: 6.23665	Sterimol/L: 11.7484

Surface and Volume Properties
Accessible surface: 388.562	Positive charged surface: 222.959	Negative charged surface: 165.603	Volume: 188.75
Hydrophobic surface: 266.246	Hydrophilic surface: 122.316

Pharmacophoric Properties
Hydrogen bond donors: 0	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.