MMsINC Database Search


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MMsINC code: MMs00745207

Type: Neutral
Formula: C₂₀H₂₆O₅

SMILES:

O(C(C)C)c1ccccc1OCCOCCOc1cc(OC)ccc1

InChI:

InChI=1/C20H26O5/c1-16(2)25-20-10-5-4-9-19(20)24-14-12-22-11-13-23-18-8-6-7-17(15-18)21-3/h4-10,15-16H,11-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.566 kcal/mol

Physical Properties
Molecular Weight: 346.423 g/mol	logS: -4.1778	SlogP: 3.9568	Reactive groups: 0

Topological Properties
Globularity: 0.1491	Sterimol/B1: 2.4586	Sterimol/B2: 3.80075	Sterimol/B3: 5.86176
Sterimol/B4: 8.65378	Sterimol/L: 17.5464

Surface and Volume Properties
Accessible surface: 698.934	Positive charged surface: 506.74	Negative charged surface: 192.194	Volume: 350.25
Hydrophobic surface: 631.898	Hydrophilic surface: 67.036

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.