MMsINC Database Search


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MMsINC code: MMs00315006

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₃

SMILES:

Clc1cc(nc(C)c1C(=O)Nc1ccc(cc1)C(OCC)=O)C

InChI:

InChI=1/C17H17ClN2O3/c1-4-23-17(22)12-5-7-13(8-6-12)20-16(21)15-11(3)19-10(2)9-14(15)18/h5-9H,4H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4158 kcal/mol

Physical Properties
Molecular Weight: 332.787 g/mol	logS: -4.16674	SlogP: 3.78084	Reactive groups: 0

Topological Properties
Globularity: 0.0354424	Sterimol/B1: 2.99228	Sterimol/B2: 3.23532	Sterimol/B3: 3.94349
Sterimol/B4: 5.57546	Sterimol/L: 19.2859

Surface and Volume Properties
Accessible surface: 595.834	Positive charged surface: 343.734	Negative charged surface: 252.1	Volume: 307.375
Hydrophobic surface: 492.486	Hydrophilic surface: 103.348

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.