MMsINC Database Search


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MMsINC code: MMs02216151

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₄

SMILES:

Clc1cc(OC)ccc1NC(=O)Nc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C17H17ClN2O4/c1-3-24-16(21)11-4-6-12(7-5-11)19-17(22)20-15-9-8-13(23-2)10-14(15)18/h4-10H,3H2,1-2H3,(H2,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3011 kcal/mol

Physical Properties
Molecular Weight: 348.786 g/mol	logS: -4.74566	SlogP: 4.1693	Reactive groups: 0

Topological Properties
Globularity: 0.0193159	Sterimol/B1: 2.54268	Sterimol/B2: 3.6363	Sterimol/B3: 3.82618
Sterimol/B4: 4.90071	Sterimol/L: 21.3343

Surface and Volume Properties
Accessible surface: 609.618	Positive charged surface: 375.06	Negative charged surface: 234.558	Volume: 313
Hydrophobic surface: 486.239	Hydrophilic surface: 123.379

Pharmacophoric Properties
Hydrogen bond donors: 2	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.