MMsINC Database Search


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MMsINC code: MMs00748267

Type: Neutral
Formula: C₂₁H₂₁ClO₃

SMILES:

Clc1cc2c(OC(=O)C=C2CCCC)cc1OC(C)c1ccccc1

InChI:

InChI=1/C21H21ClO3/c1-3-4-8-16-11-21(23)25-19-13-20(18(22)12-17(16)19)24-14(2)15-9-6-5-7-10-15/h5-7,9-14H,3-4,8H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0671 kcal/mol

Physical Properties
Molecular Weight: 356.849 g/mol	logS: -7.52684	SlogP: 6.0681	Reactive groups: 0

Topological Properties
Globularity: 0.0476795	Sterimol/B1: 2.754	Sterimol/B2: 3.07684	Sterimol/B3: 4.14022
Sterimol/B4: 8.33342	Sterimol/L: 18.232

Surface and Volume Properties
Accessible surface: 627.258	Positive charged surface: 345.664	Negative charged surface: 281.594	Volume: 345.25
Hydrophobic surface: 516.87	Hydrophilic surface: 110.388

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.