MMsINC Database Search


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MMsINC code: MMs00653048

Type: Neutral
Formula: C₁₄H₁₄O₆

SMILES:

O1c2c(ccc(OC)c2OC)C(=CC1=O)CC(OC)=O

InChI:

InChI=1/C14H14O6/c1-17-10-5-4-9-8(6-11(15)18-2)7-12(16)20-13(9)14(10)19-3/h4-5,7H,6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9784 kcal/mol

Physical Properties
Molecular Weight: 278.26 g/mol	logS: -3.17144	SlogP: 1.5693	Reactive groups: 1

Topological Properties
Globularity: 0.120398	Sterimol/B1: 1.969	Sterimol/B2: 3.01522	Sterimol/B3: 3.73082
Sterimol/B4: 8.83735	Sterimol/L: 13.4154

Surface and Volume Properties
Accessible surface: 498.86	Positive charged surface: 374.531	Negative charged surface: 124.329	Volume: 248.125
Hydrophobic surface: 390.429	Hydrophilic surface: 108.431

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.