MMsINC Database Search


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MMsINC code: MMs00739952

Type: Neutral
Formula: C₂₁H₂₂O₃

SMILES:

O(CCCCOc1cc2c(cc1)cccc2)c1ccc(OC)cc1

InChI:

InChI=1/C21H22O3/c1-22-19-10-12-20(13-11-19)23-14-4-5-15-24-21-9-8-17-6-2-3-7-18(17)16-21/h2-3,6-13,16H,4-5,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.997 kcal/mol

Physical Properties
Molecular Weight: 322.404 g/mol	logS: -5.61178	SlogP: 5.0864	Reactive groups: 0

Topological Properties
Globularity: 0.00499901	Sterimol/B1: 2.37529	Sterimol/B2: 2.37855	Sterimol/B3: 2.7618
Sterimol/B4: 6.03743	Sterimol/L: 22.7169

Surface and Volume Properties
Accessible surface: 645.999	Positive charged surface: 412.945	Negative charged surface: 221.983	Volume: 328.5
Hydrophobic surface: 621.773	Hydrophilic surface: 24.226

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.