MMsINC Database Search


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MMsINC code: MMs00697680

Type: Neutral
Formula: C₂₂H₁₈ClNO₃

SMILES:

Clc1ccc(cc1)C(=O)COC(=O)c1c2CCCCc2nc2c1cccc2

InChI:

InChI=1/C22H18ClNO3/c23-15-11-9-14(10-12-15)20(25)13-27-22(26)21-16-5-1-3-7-18(16)24-19-8-4-2-6-17(19)21/h1,3,5,7,9-12H,2,4,6,8,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.942 kcal/mol

Physical Properties
Molecular Weight: 379.843 g/mol	logS: -6.2775	SlogP: 4.80664	Reactive groups: 0

Topological Properties
Globularity: 0.0633404	Sterimol/B1: 2.48349	Sterimol/B2: 3.60267	Sterimol/B3: 4.2255
Sterimol/B4: 9.68987	Sterimol/L: 17.7528

Surface and Volume Properties
Accessible surface: 635.745	Positive charged surface: 328.943	Negative charged surface: 301.266	Volume: 348.875
Hydrophobic surface: 555.694	Hydrophilic surface: 80.051

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.