MMsINC Database Search


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MMsINC code: MMs03561294

Type: Neutral
Formula: C₂₀H₂₄ClNO₃

SMILES:

Clc1cc(cc(OCC)c1OCc1ccccc1)C(=O)N(CC)CC

InChI:

InChI=1/C20H24ClNO3/c1-4-22(5-2)20(23)16-12-17(21)19(18(13-16)24-6-3)25-14-15-10-8-7-9-11-15/h7-13H,4-6,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.886 kcal/mol

Physical Properties
Molecular Weight: 361.869 g/mol	logS: -5.0096	SlogP: 5.0661	Reactive groups: 0

Topological Properties
Globularity: 0.0343159	Sterimol/B1: 2.46893	Sterimol/B2: 4.07825	Sterimol/B3: 5.76245
Sterimol/B4: 6.14518	Sterimol/L: 18.1717

Surface and Volume Properties
Accessible surface: 635.177	Positive charged surface: 389.562	Negative charged surface: 245.615	Volume: 354.875
Hydrophobic surface: 531.756	Hydrophilic surface: 103.421

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.