MMsINC Database Search


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MMsINC code: MMs00866307

Type: Neutral
Formula: C₂₂H₂₄ClNO₃

SMILES:

Clc1ccc(cc1)C1CC(=O)c2c([nH]c(C(OC3CCCCC3)=O)c2C)C1

InChI:

InChI=1/C22H24ClNO3/c1-13-20-18(24-21(13)22(26)27-17-5-3-2-4-6-17)11-15(12-19(20)25)14-7-9-16(23)10-8-14/h7-10,15,17,24H,2-6,11-12H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2162 kcal/mol

Physical Properties
Molecular Weight: 385.891 g/mol	logS: -4.9562	SlogP: 5.37869	Reactive groups: 0

Topological Properties
Globularity: 0.0473397	Sterimol/B1: 2.09417	Sterimol/B2: 3.51013	Sterimol/B3: 4.03678
Sterimol/B4: 8.30573	Sterimol/L: 20.4472

Surface and Volume Properties
Accessible surface: 660.482	Positive charged surface: 404.915	Negative charged surface: 255.567	Volume: 363.5
Hydrophobic surface: 566.663	Hydrophilic surface: 93.819

Pharmacophoric Properties
Hydrogen bond donors: 1	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.