MMsINC Database Search


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MMsINC code: MMs00937753

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₂

SMILES:

Clc1cc(ccc1)C1NC(=O)NC2C1COc1c2cccc1

InChI:

InChI=1/C17H15ClN2O2/c18-11-5-3-4-10(8-11)15-13-9-22-14-7-2-1-6-12(14)16(13)20-17(21)19-15/h1-8,13,15-16H,9H2,(H2,19,20,21)/t13-,15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.3619 kcal/mol

Physical Properties
Molecular Weight: 314.772 g/mol	logS: -4.29881	SlogP: 3.6348	Reactive groups: 0

Topological Properties
Globularity: 0.106162	Sterimol/B1: 3.92712	Sterimol/B2: 4.54325	Sterimol/B3: 4.6795
Sterimol/B4: 5.7029	Sterimol/L: 14.4403

Surface and Volume Properties
Accessible surface: 509.352	Positive charged surface: 263.08	Negative charged surface: 246.271	Volume: 282.375
Hydrophobic surface: 414.956	Hydrophilic surface: 94.396

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

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.