MMsINC Database Search


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MMsINC code: MMs02239497

Type: Neutral
Formula: C₁₉H₂₂O₅

SMILES:

O1c2cc(C(C)c3ccc(OCC)cc3)c(OCCO)cc2OC1

InChI:

InChI=1/C19H22O5/c1-3-21-15-6-4-14(5-7-15)13(2)16-10-18-19(24-12-23-18)11-17(16)22-9-8-20/h4-7,10-11,13,20H,3,8-9,12H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.426 kcal/mol

Physical Properties
Molecular Weight: 330.38 g/mol	logS: -3.88356	SlogP: 3.3369	Reactive groups: 0

Topological Properties
Globularity: 0.168141	Sterimol/B1: 2.5793	Sterimol/B2: 6.1818	Sterimol/B3: 6.39789
Sterimol/B4: 6.55943	Sterimol/L: 14.713

Surface and Volume Properties
Accessible surface: 609.558	Positive charged surface: 438.243	Negative charged surface: 171.316	Volume: 320.375
Hydrophobic surface: 452.445	Hydrophilic surface: 157.113

Pharmacophoric Properties
Hydrogen bond donors: 1	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.