MMsINC Database Search


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MMsINC code: MMs00021782

Type: Neutral
Formula: C₂₁H₂₄O₄

SMILES:

O1CC1COc1ccc(cc1)C(C)(C)c1ccc(OCC2OC2)cc1

InChI:

InChI=1/C21H24O4/c1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20/h3-10,19-20H,11-14H2,1-2H3/t19-,20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.153 kcal/mol

Physical Properties
Molecular Weight: 340.419 g/mol	logS: -5.21542	SlogP: 3.5677	Reactive groups: 1

Topological Properties
Globularity: 0.0905754	Sterimol/B1: 2.11569	Sterimol/B2: 2.73612	Sterimol/B3: 5.25053
Sterimol/B4: 9.32853	Sterimol/L: 18.2261

Surface and Volume Properties
Accessible surface: 637.953	Positive charged surface: 370.663	Negative charged surface: 267.29	Volume: 342.75
Hydrophobic surface: 537.085	Hydrophilic surface: 100.868

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.