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MMsINC code: MMs03032414

Type: Neutral
Formula: C₁₆H₂₁ClN₂O₃

SMILES:

ClC(C(=O)C(NC(=O)C(NC(=O)C)C)Cc1ccccc1)C

InChI:

InChI=1/C16H21ClN2O3/c1-10(17)15(21)14(9-13-7-5-4-6-8-13)19-16(22)11(2)18-12(3)20/h4-8,10-11,14H,9H2,1-3H3,(H,18,20)(H,19,22)/t10-,11-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8501 kcal/mol

Physical Properties
Molecular Weight: 324.808 g/mol	logS: -3.52346	SlogP: 1.85477	Reactive groups: 0

Topological Properties
Globularity: 0.148661	Sterimol/B1: 2.1852	Sterimol/B2: 4.54534	Sterimol/B3: 6.20671
Sterimol/B4: 7.6887	Sterimol/L: 14.3

Surface and Volume Properties
Accessible surface: 569.977	Positive charged surface: 308.223	Negative charged surface: 261.754	Volume: 309.375
Hydrophobic surface: 383.319	Hydrophilic surface: 186.658

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.