MMsINC Database Search


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MMsINC code: MMs02228848

Type: Neutral
Formula: C₁₆H₁₆O₅

SMILES:

O(C)C1=C(C)C(=O)c2c(C1=O)c(C=O)c(O)cc2C(C)C

InChI:

InChI=1/C16H16O5/c1-7(2)9-5-11(18)10(6-17)13-12(9)14(19)8(3)16(21-4)15(13)20/h5-7,18H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.631 kcal/mol

Physical Properties
Molecular Weight: 288.299 g/mol	logS: -3.90124	SlogP: 2.6275	Reactive groups: 1

Topological Properties
Globularity: 0.08316	Sterimol/B1: 2.28438	Sterimol/B2: 3.13884	Sterimol/B3: 4.0026
Sterimol/B4: 9.15978	Sterimol/L: 12.9899

Surface and Volume Properties
Accessible surface: 487.867	Positive charged surface: 338.726	Negative charged surface: 149.14	Volume: 268
Hydrophobic surface: 302.083	Hydrophilic surface: 185.784

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.