MMsINC Database Search


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MMsINC code: MMs01296264

Type: Neutral
Formula: C₁₄H₁₂O₆

SMILES:

O1c2cc(O)ccc2C=C(C(=O)CC(OCC)=O)C1=O

InChI:

InChI=1/C14H12O6/c1-2-19-13(17)7-11(16)10-5-8-3-4-9(15)6-12(8)20-14(10)18/h3-6,15H,2,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.414 kcal/mol

Physical Properties
Molecular Weight: 276.244 g/mol	logS: -3.36729	SlogP: 1.2169	Reactive groups: 1

Topological Properties
Globularity: 0.00991901	Sterimol/B1: 2.40217	Sterimol/B2: 2.45595	Sterimol/B3: 3.2671
Sterimol/B4: 4.57339	Sterimol/L: 17.8089

Surface and Volume Properties
Accessible surface: 493.19	Positive charged surface: 298.372	Negative charged surface: 194.819	Volume: 240.625
Hydrophobic surface: 302.503	Hydrophilic surface: 190.687

Pharmacophoric Properties
Hydrogen bond donors: 1	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.