MMsINC Database Search


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MMsINC code: MMs01459214

Type: Neutral
Formula: C₂₀H₂₂ClNO₄

SMILES:

Clc1ccccc1CNC(=O)COC(=O)c1ccc(OCCCC)cc1

InChI:

InChI=1/C20H22ClNO4/c1-2-3-12-25-17-10-8-15(9-11-17)20(24)26-14-19(23)22-13-16-6-4-5-7-18(16)21/h4-11H,2-3,12-14H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.76 kcal/mol

Physical Properties
Molecular Weight: 375.852 g/mol	logS: -5.53595	SlogP: 4.2585	Reactive groups: 0

Topological Properties
Globularity: 0.0181998	Sterimol/B1: 2.51615	Sterimol/B2: 3.60585	Sterimol/B3: 4.54247
Sterimol/B4: 7.04138	Sterimol/L: 23.3759

Surface and Volume Properties
Accessible surface: 693.097	Positive charged surface: 410.541	Negative charged surface: 282.556	Volume: 356.75
Hydrophobic surface: 574.769	Hydrophilic surface: 118.328

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.