MMsINC Database Search


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MMsINC code: MMs02127072

Type: Neutral
Formula: C₁₂H₁₀O₄

SMILES:

O1CCC(=O)c2c1cc1OCCC(=O)c1c2

InChI:

InChI=1/C12H10O4/c13-9-1-3-15-11-6-12-8(5-7(9)11)10(14)2-4-16-12/h5-6H,1-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7471 kcal/mol

Physical Properties
Molecular Weight: 218.208 g/mol	logS: -2.15698	SlogP: 1.617	Reactive groups: 0

Topological Properties
Globularity: 0.0387851	Sterimol/B1: 2.93003	Sterimol/B2: 2.9304	Sterimol/B3: 2.94959
Sterimol/B4: 5.36793	Sterimol/L: 12.1958

Surface and Volume Properties
Accessible surface: 388.438	Positive charged surface: 257.803	Negative charged surface: 130.635	Volume: 192.875
Hydrophobic surface: 290.261	Hydrophilic surface: 98.177

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.