MMsINC Database Search


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MMsINC code: MMs00021193

Type: Neutral
Formula: C₁₉H₁₈O₆

SMILES:

O1c2c(C(=O)C=C1c1cc(OC)c(OC)cc1)c(OC)cc(OC)c2

InChI:

InChI=1/C19H18O6/c1-21-12-8-17(24-4)19-13(20)10-15(25-18(19)9-12)11-5-6-14(22-2)16(7-11)23-3/h5-10H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.128 kcal/mol

Physical Properties
Molecular Weight: 342.347 g/mol	logS: -4.75001	SlogP: 3.3372	Reactive groups: 1

Topological Properties
Globularity: 0.00752568	Sterimol/B1: 2.37536	Sterimol/B2: 2.39151	Sterimol/B3: 3.94851
Sterimol/B4: 6.8653	Sterimol/L: 17.4099

Surface and Volume Properties
Accessible surface: 595.964	Positive charged surface: 457.982	Negative charged surface: 137.983	Volume: 316.25
Hydrophobic surface: 525.795	Hydrophilic surface: 70.169

Pharmacophoric Properties
Hydrogen bond donors: 0	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.