MMsINC Database Search


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MMsINC code: MMs03155526

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₃

SMILES:

Clc1ccc(OCC(O\N=C(\N)/c2ccc(cc2)C)=O)cc1

InChI:

InChI=1/C16H15ClN2O3/c1-11-2-4-12(5-3-11)16(18)19-22-15(20)10-21-14-8-6-13(17)7-9-14/h2-9H,10H2,1H3,(H2,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.824 kcal/mol

Physical Properties
Molecular Weight: 318.76 g/mol	logS: -5.21326	SlogP: 2.89092	Reactive groups: 0

Topological Properties
Globularity: 0.00319556	Sterimol/B1: 2.37999	Sterimol/B2: 2.51239	Sterimol/B3: 3.01539
Sterimol/B4: 5.45293	Sterimol/L: 20.7652

Surface and Volume Properties
Accessible surface: 590.562	Positive charged surface: 306.88	Negative charged surface: 283.682	Volume: 289
Hydrophobic surface: 472.436	Hydrophilic surface: 118.126

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.