MMsINC Database Search


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MMsINC code: MMs02578674

Type: Neutral
Formula: C₁₉H₁₉O₄+

SMILES:

[o+]1c2c(cccc2)c(OCC)cc1-c1cc(OC)c(OC)cc1

InChI:

InChI=1/C19H19O4/c1-4-22-18-12-17(23-15-8-6-5-7-14(15)18)13-9-10-16(20-2)19(11-13)21-3/h5-12H,4H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.26 kcal/mol

Physical Properties
Molecular Weight: 311.357 g/mol	logS: -5.97799	SlogP: 4.7968	Reactive groups: 0

Topological Properties
Globularity: 0.0115434	Sterimol/B1: 2.37832	Sterimol/B2: 2.3799	Sterimol/B3: 2.52293
Sterimol/B4: 9.88641	Sterimol/L: 15.0563

Surface and Volume Properties
Accessible surface: 585.003	Positive charged surface: 408.317	Negative charged surface: 165.026	Volume: 305.625
Hydrophobic surface: 525.385	Hydrophilic surface: 59.618

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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.