MMsINC Database Search


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MMsINC code: MMs02096997

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₃

SMILES:

Clc1ccc(cc1)-c1nc(ncc1)-c1ccc(OCC(OCC)=O)cc1

InChI:

InChI=1/C20H17ClN2O3/c1-2-25-19(24)13-26-17-9-5-15(6-10-17)20-22-12-11-18(23-20)14-3-7-16(21)8-4-14/h3-12H,2,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8344 kcal/mol

Physical Properties
Molecular Weight: 368.82 g/mol	logS: -6.88863	SlogP: 4.4059	Reactive groups: 1

Topological Properties
Globularity: 0.00397412	Sterimol/B1: 2.37484	Sterimol/B2: 2.37759	Sterimol/B3: 4.49877
Sterimol/B4: 7.47528	Sterimol/L: 20.6553

Surface and Volume Properties
Accessible surface: 653.229	Positive charged surface: 353.353	Negative charged surface: 288.805	Volume: 344.125
Hydrophobic surface: 554.35	Hydrophilic surface: 98.879

Pharmacophoric Properties
Hydrogen bond donors: 0	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.