MMsINC Database Search


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MMsINC code: MMs00843631

Type: Neutral
Formula: C₁₄H₁₄O₄

SMILES:

O1c2c(cc(OC(=O)CCC)cc2)C(=CC1=O)C

InChI:

InChI=1/C14H14O4/c1-3-4-13(15)17-10-5-6-12-11(8-10)9(2)7-14(16)18-12/h5-8H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8354 kcal/mol

Physical Properties
Molecular Weight: 246.262 g/mol	logS: -4.17191	SlogP: 2.7144	Reactive groups: 0

Topological Properties
Globularity: 0.0376897	Sterimol/B1: 2.61972	Sterimol/B2: 3.30827	Sterimol/B3: 3.86378
Sterimol/B4: 5.45484	Sterimol/L: 15.6274

Surface and Volume Properties
Accessible surface: 479.404	Positive charged surface: 288.632	Negative charged surface: 190.772	Volume: 233.875
Hydrophobic surface: 357.181	Hydrophilic surface: 122.223

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.