MMsINC Database Search


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MMsINC code: MMs03332416

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)=67.5739 kcal/mol

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

Topological Properties
Globularity: 0.18986	Sterimol/B1: 2.17869	Sterimol/B2: 5.78373	Sterimol/B3: 5.92236
Sterimol/B4: 6.51554	Sterimol/L: 13.5975

Surface and Volume Properties
Accessible surface: 565.172	Positive charged surface: 313.189	Negative charged surface: 251.983	Volume: 308.75
Hydrophobic surface: 389.474	Hydrophilic surface: 175.698

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.