MMsINC Database Search


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MMsINC code: MMs00848184

Type: Neutral
Formula: C₁₉H₁₈O₆

SMILES:

O1c2c(c(OC)c(OC)c(OC)c2)C(=O)C=C1c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.298 kcal/mol

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

Topological Properties
Globularity: 0.0250155	Sterimol/B1: 3.22147	Sterimol/B2: 3.28211	Sterimol/B3: 5.52204
Sterimol/B4: 5.87495	Sterimol/L: 18.4242

Surface and Volume Properties
Accessible surface: 581.758	Positive charged surface: 444.944	Negative charged surface: 136.814	Volume: 317.875
Hydrophobic surface: 524.355	Hydrophilic surface: 57.403

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.