MMsINC Database Search


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MMsINC code: MMs00745692

Type: Neutral
Formula: C₁₉H₂₄O₅

SMILES:

O(CCOCCOc1cc(OC)ccc1)c1ccccc1OCC

InChI:

InChI=1/C19H24O5/c1-3-22-18-9-4-5-10-19(18)24-14-12-21-11-13-23-17-8-6-7-16(15-17)20-2/h4-10,15H,3,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.48 kcal/mol

Physical Properties
Molecular Weight: 332.396 g/mol	logS: -3.85059	SlogP: 3.5683	Reactive groups: 0

Topological Properties
Globularity: 0.165563	Sterimol/B1: 2.45283	Sterimol/B2: 3.10474	Sterimol/B3: 6.52907
Sterimol/B4: 8.62561	Sterimol/L: 17.161

Surface and Volume Properties
Accessible surface: 669.909	Positive charged surface: 496.728	Negative charged surface: 173.181	Volume: 334.25
Hydrophobic surface: 618.813	Hydrophilic surface: 51.096

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.