MMsINC Database Search


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MMsINC code: MMs00745380

Type: Neutral
Formula: C₂₀H₂₆O₃

SMILES:

O(CCCOc1ccccc1OCC)c1cc(cc(C)c1C)C

InChI:

InChI=1/C20H26O3/c1-5-21-18-9-6-7-10-19(18)22-11-8-12-23-20-14-15(2)13-16(3)17(20)4/h6-7,9-10,13-14H,5,8,11-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7062 kcal/mol

Physical Properties
Molecular Weight: 314.425 g/mol	logS: -4.96765	SlogP: 4.85846	Reactive groups: 0

Topological Properties
Globularity: 0.0104183	Sterimol/B1: 1.969	Sterimol/B2: 2.50186	Sterimol/B3: 2.51707
Sterimol/B4: 8.68086	Sterimol/L: 18.2525

Surface and Volume Properties
Accessible surface: 655.488	Positive charged surface: 448.799	Negative charged surface: 206.689	Volume: 336
Hydrophobic surface: 620.565	Hydrophilic surface: 34.923

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.