MMsINC Database Search


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MMsINC code: MMs01340986

Type: Neutral
Formula: C₁₉H₁₅ClN₂O₄

SMILES:

Clc1ccc(cc1)CNC(=O)COC(=O)c1cc(O)nc2c1cccc2

InChI:

InChI=1/C19H15ClN2O4/c20-13-7-5-12(6-8-13)10-21-18(24)11-26-19(25)15-9-17(23)22-16-4-2-1-3-14(15)16/h1-9H,10-11H2,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4281 kcal/mol

Physical Properties
Molecular Weight: 370.792 g/mol	logS: -4.97922	SlogP: 3.3334	Reactive groups: 0

Topological Properties
Globularity: 0.0255735	Sterimol/B1: 2.56426	Sterimol/B2: 3.60414	Sterimol/B3: 3.65826
Sterimol/B4: 7.95079	Sterimol/L: 20.5935

Surface and Volume Properties
Accessible surface: 634.434	Positive charged surface: 330.406	Negative charged surface: 298.492	Volume: 329.125
Hydrophobic surface: 464.388	Hydrophilic surface: 170.046

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.