MMsINC Database Search


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MMsINC code: MMs01328152

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₄

SMILES:

Clc1ncc(cc1)C(OCC(=O)NCc1ccccc1OC)=O

InChI:

InChI=1/C16H15ClN2O4/c1-22-13-5-3-2-4-11(13)8-19-15(20)10-23-16(21)12-6-7-14(17)18-9-12/h2-7,9H,8,10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6227 kcal/mol

Physical Properties
Molecular Weight: 334.759 g/mol	logS: -3.54487	SlogP: 2.4832	Reactive groups: 0

Topological Properties
Globularity: 0.0479673	Sterimol/B1: 2.31967	Sterimol/B2: 3.08409	Sterimol/B3: 4.20422
Sterimol/B4: 7.18695	Sterimol/L: 19.5776

Surface and Volume Properties
Accessible surface: 598.241	Positive charged surface: 355.999	Negative charged surface: 242.242	Volume: 301.625
Hydrophobic surface: 479.628	Hydrophilic surface: 118.613

Pharmacophoric Properties
Hydrogen bond donors: 1	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.