MMsINC Database Search


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MMsINC code: MMs00745229

Type: Neutral
Formula: C₂₁H₂₅ClO₃

SMILES:

Clc1cc(ccc1OCCCCOc1ccc(cc1OC)CC=C)C

InChI:

InChI=1/C21H25ClO3/c1-4-7-17-9-11-20(21(15-17)23-3)25-13-6-5-12-24-19-10-8-16(2)14-18(19)22/h4,8-11,14-15H,1,5-7,12-13H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.642 kcal/mol

Physical Properties
Molecular Weight: 360.881 g/mol	logS: -6.41372	SlogP: 5.62349	Reactive groups: 0

Topological Properties
Globularity: 0.0140821	Sterimol/B1: 2.92026	Sterimol/B2: 3.446	Sterimol/B3: 5.21214
Sterimol/B4: 5.9969	Sterimol/L: 22.4169

Surface and Volume Properties
Accessible surface: 699.685	Positive charged surface: 450.68	Negative charged surface: 249.005	Volume: 363.375
Hydrophobic surface: 637.587	Hydrophilic surface: 62.098

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.