MMsINC Database Search


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MMsINC code: MMs02128878

Type: Neutral
Formula: C₁₄H₁₄O₅

SMILES:

O1c2c(cccc2OCC(OCC)=O)C(=CC1=O)C

InChI:

InChI=1/C14H14O5/c1-3-17-13(16)8-18-11-6-4-5-10-9(2)7-12(15)19-14(10)11/h4-7H,3,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6043 kcal/mol

Physical Properties
Molecular Weight: 262.261 g/mol	logS: -3.88716	SlogP: 1.9508	Reactive groups: 1

Topological Properties
Globularity: 0.0108733	Sterimol/B1: 2.37962	Sterimol/B2: 2.50691	Sterimol/B3: 4.83236
Sterimol/B4: 5.55198	Sterimol/L: 16.7994

Surface and Volume Properties
Accessible surface: 506.818	Positive charged surface: 310.543	Negative charged surface: 196.275	Volume: 241
Hydrophobic surface: 368.383	Hydrophilic surface: 138.435

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.