MMsINC Database Search


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MMsINC code: MMs02869638

Type: Neutral
Formula: C₂₀H₂₂ClNO₃

SMILES:

Clc1ccc(cc1NC(=O)CCCc1ccccc1)C(OCCC)=O

InChI:

InChI=1/C20H22ClNO3/c1-2-13-25-20(24)16-11-12-17(21)18(14-16)22-19(23)10-6-9-15-7-4-3-5-8-15/h3-5,7-8,11-12,14H,2,6,9-10,13H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7446 kcal/mol

Physical Properties
Molecular Weight: 359.853 g/mol	logS: -5.45848	SlogP: 4.86817	Reactive groups: 0

Topological Properties
Globularity: 0.0323041	Sterimol/B1: 2.33084	Sterimol/B2: 3.56645	Sterimol/B3: 3.97151
Sterimol/B4: 10.1352	Sterimol/L: 19.2722

Surface and Volume Properties
Accessible surface: 675.663	Positive charged surface: 402.729	Negative charged surface: 272.934	Volume: 348.25
Hydrophobic surface: 578.353	Hydrophilic surface: 97.31

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.