MMsINC Database Search


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MMsINC code: MMs00488739

Type: Neutral
Formula: C₁₉H₁₈O₆

SMILES:

O1C(c2c(c(OC)c(OC)cc2)C1=O)CC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C19H18O6/c1-22-12-6-4-11(5-7-12)14(20)10-16-13-8-9-15(23-2)18(24-3)17(13)19(21)25-16/h4-9,16H,10H2,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.127 kcal/mol

Physical Properties
Molecular Weight: 342.347 g/mol	logS: -4.02132	SlogP: 3.2924	Reactive groups: 0

Topological Properties
Globularity: 0.0851989	Sterimol/B1: 2.67938	Sterimol/B2: 3.31032	Sterimol/B3: 4.89182
Sterimol/B4: 6.97397	Sterimol/L: 17.749

Surface and Volume Properties
Accessible surface: 595.57	Positive charged surface: 422.084	Negative charged surface: 173.486	Volume: 316.625
Hydrophobic surface: 486.366	Hydrophilic surface: 109.204

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.