MMsINC Database Search


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MMsINC code: MMs00104492

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₃

SMILES:

ClC=1CC2C(CC=1)C(=O)N(CC(=O)NCc1ccccc1)C2=O

InChI:

InChI=1/C17H17ClN2O3/c18-12-6-7-13-14(8-12)17(23)20(16(13)22)10-15(21)19-9-11-4-2-1-3-5-11/h1-6,13-14H,7-10H2,(H,19,21)/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8436 kcal/mol

Physical Properties
Molecular Weight: 332.787 g/mol	logS: -2.89603	SlogP: 2.1958	Reactive groups: 0

Topological Properties
Globularity: 0.0371022	Sterimol/B1: 3.16557	Sterimol/B2: 3.40844	Sterimol/B3: 4.01235
Sterimol/B4: 4.02334	Sterimol/L: 19.0793

Surface and Volume Properties
Accessible surface: 577.635	Positive charged surface: 314.232	Negative charged surface: 263.404	Volume: 299.125
Hydrophobic surface: 440.143	Hydrophilic surface: 137.492

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.