MMsINC Database Search


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MMsINC code: MMs01463620

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₄

SMILES:

Clc1ccccc1OCC(OCC(=O)Nc1ccc(N(C)C)cc1)=O

InChI:

InChI=1/C18H19ClN2O4/c1-21(2)14-9-7-13(8-10-14)20-17(22)11-25-18(23)12-24-16-6-4-3-5-15(16)19/h3-10H,11-12H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.389 kcal/mol

Physical Properties
Molecular Weight: 362.813 g/mol	logS: -4.50156	SlogP: 2.9667	Reactive groups: 1

Topological Properties
Globularity: 0.0104435	Sterimol/B1: 2.34247	Sterimol/B2: 2.34362	Sterimol/B3: 3.27115
Sterimol/B4: 6.6002	Sterimol/L: 21.4358

Surface and Volume Properties
Accessible surface: 645.516	Positive charged surface: 406.257	Negative charged surface: 239.258	Volume: 333.25
Hydrophobic surface: 550.132	Hydrophilic surface: 95.384

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.