MMsINC Database Search


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MMsINC code: MMs00568111

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₄

SMILES:

Clc1ccccc1C(NC(=O)c1c2oc(nc2ccc1)C)CC(OCC)=O

InChI:

InChI=1/C20H19ClN2O4/c1-3-26-18(24)11-17(13-7-4-5-9-15(13)21)23-20(25)14-8-6-10-16-19(14)27-12(2)22-16/h4-10,17H,3,11H2,1-2H3,(H,23,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0205 kcal/mol

Physical Properties
Molecular Weight: 386.835 g/mol	logS: -5.2728	SlogP: 4.30942	Reactive groups: 1

Topological Properties
Globularity: 0.167606	Sterimol/B1: 2.51117	Sterimol/B2: 4.30401	Sterimol/B3: 5.1882
Sterimol/B4: 11.1076	Sterimol/L: 16.1203

Surface and Volume Properties
Accessible surface: 657.892	Positive charged surface: 373.203	Negative charged surface: 284.689	Volume: 353.75
Hydrophobic surface: 537.315	Hydrophilic surface: 120.577

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.