MMsINC Database Search


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MMsINC code: MMs00696717

Type: Neutral
Formula: C₂₀H₂₄ClNO₃

SMILES:

Clc1ccc(OCCCC(=O)Nc2ccccc2OCCCC)cc1

InChI:

InChI=1/C20H24ClNO3/c1-2-3-14-25-19-8-5-4-7-18(19)22-20(23)9-6-15-24-17-12-10-16(21)11-13-17/h4-5,7-8,10-13H,2-3,6,9,14-15H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8741 kcal/mol

Physical Properties
Molecular Weight: 361.869 g/mol	logS: -5.34425	SlogP: 5.3166	Reactive groups: 0

Topological Properties
Globularity: 0.013001	Sterimol/B1: 1.969	Sterimol/B2: 2.54985	Sterimol/B3: 3.05701
Sterimol/B4: 10.4263	Sterimol/L: 21.2299

Surface and Volume Properties
Accessible surface: 690.416	Positive charged surface: 429.098	Negative charged surface: 261.317	Volume: 355
Hydrophobic surface: 619.545	Hydrophilic surface: 70.871

Pharmacophoric Properties
Hydrogen bond donors: 1	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.