MMsINC Database Search


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MMsINC code: MMs01944529

Type: Neutral
Formula: C₂₀H₂₀ClNO₃

SMILES:

Clc1cc(ccc1)C(=O)N1CCc2c(cc3OCCCOc3c2)C1C

InChI:

InChI=1/C20H20ClNO3/c1-13-17-12-19-18(24-8-3-9-25-19)11-14(17)6-7-22(13)20(23)15-4-2-5-16(21)10-15/h2,4-5,10-13H,3,6-9H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.446 kcal/mol

Physical Properties
Molecular Weight: 357.837 g/mol	logS: -4.88966	SlogP: 4.35627	Reactive groups: 0

Topological Properties
Globularity: 0.111266	Sterimol/B1: 2.02059	Sterimol/B2: 5.12083	Sterimol/B3: 5.25594
Sterimol/B4: 6.2833	Sterimol/L: 14.997

Surface and Volume Properties
Accessible surface: 576.813	Positive charged surface: 347.542	Negative charged surface: 229.271	Volume: 328.75
Hydrophobic surface: 508.849	Hydrophilic surface: 67.964

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.