MMsINC Database Search


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MMsINC code: MMs00853280

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₂

SMILES:

Clc1ccccc1CNC(=O)c1[nH]c(C)c(C(=O)C)c1C

InChI:

InChI=1/C16H17ClN2O2/c1-9-14(11(3)20)10(2)19-15(9)16(21)18-8-12-6-4-5-7-13(12)17/h4-7,19H,8H2,1-3H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2314 kcal/mol

Physical Properties
Molecular Weight: 304.777 g/mol	logS: -3.41547	SlogP: 3.68394	Reactive groups: 0

Topological Properties
Globularity: 0.0663083	Sterimol/B1: 2.10707	Sterimol/B2: 4.12882	Sterimol/B3: 4.24146
Sterimol/B4: 7.27062	Sterimol/L: 16.2031

Surface and Volume Properties
Accessible surface: 551.503	Positive charged surface: 292.711	Negative charged surface: 258.791	Volume: 288.375
Hydrophobic surface: 449.997	Hydrophilic surface: 101.506

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.