MMsINC Database Search


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MMsINC code: MMs00257260

Type: Neutral
Formula: C₂₀H₂₂ClNO₄

SMILES:

Clc1cc(OCC(=O)Nc2ccc(cc2)C(OCCCCC)=O)ccc1

InChI:

InChI=1/C20H22ClNO4/c1-2-3-4-12-25-20(24)15-8-10-17(11-9-15)22-19(23)14-26-18-7-5-6-16(21)13-18/h5-11,13H,2-4,12,14H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4587 kcal/mol

Physical Properties
Molecular Weight: 375.852 g/mol	logS: -6.10713	SlogP: 4.7045	Reactive groups: 0

Topological Properties
Globularity: 0.010133	Sterimol/B1: 2.5334	Sterimol/B2: 3.27146	Sterimol/B3: 4.22632
Sterimol/B4: 4.43921	Sterimol/L: 24.6234

Surface and Volume Properties
Accessible surface: 692.048	Positive charged surface: 411.033	Negative charged surface: 281.014	Volume: 356.75
Hydrophobic surface: 578.832	Hydrophilic surface: 113.216

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.