MMsINC Database Search


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MMsINC code: MMs00919735

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₂

SMILES:

Clc1ccc(cc1)-c1onc(c1)C(=O)N1CCCCC1C

InChI:

InChI=1/C16H17ClN2O2/c1-11-4-2-3-9-19(11)16(20)14-10-15(21-18-14)12-5-7-13(17)8-6-12/h5-8,10-11H,2-4,9H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.945 kcal/mol

Physical Properties
Molecular Weight: 304.777 g/mol	logS: -4.43512	SlogP: 4.0096	Reactive groups: 0

Topological Properties
Globularity: 0.0235038	Sterimol/B1: 2.05279	Sterimol/B2: 3.02256	Sterimol/B3: 3.30311
Sterimol/B4: 6.82011	Sterimol/L: 17.2863

Surface and Volume Properties
Accessible surface: 532.368	Positive charged surface: 303.714	Negative charged surface: 228.655	Volume: 282
Hydrophobic surface: 473.187	Hydrophilic surface: 59.181

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.