MMsINC Database Search


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MMsINC code: MMs02559669

Type: Neutral
Formula: C₁₂H₁₀O₆

SMILES:

O1c2c(ccc(O)c2O)C(=CC1=O)CC(OC)=O

InChI:

InChI=1/C12H10O6/c1-17-9(14)4-6-5-10(15)18-12-7(6)2-3-8(13)11(12)16/h2-3,5,13,16H,4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.631 kcal/mol

Physical Properties
Molecular Weight: 250.206 g/mol	logS: -2.34678	SlogP: 0.9633	Reactive groups: 1

Topological Properties
Globularity: 0.0853243	Sterimol/B1: 2.23263	Sterimol/B2: 3.36451	Sterimol/B3: 4.15053
Sterimol/B4: 6.87558	Sterimol/L: 13.0342

Surface and Volume Properties
Accessible surface: 444.878	Positive charged surface: 291.041	Negative charged surface: 153.837	Volume: 212.125
Hydrophobic surface: 247.75	Hydrophilic surface: 197.128

Pharmacophoric Properties
Hydrogen bond donors: 2	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.