MMsINC Database Search


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MMsINC code: MMs02112436

Type: Neutral
Formula: C₁₆H₂₂ClNO₃

SMILES:

ClCC(C(=O)NC(Cc1ccccc1)C(OCC)=O)(C)C

InChI:

InChI=1/C16H22ClNO3/c1-4-21-14(19)13(10-12-8-6-5-7-9-12)18-15(20)16(2,3)11-17/h5-9,13H,4,10-11H2,1-3H3,(H,18,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4869 kcal/mol

Physical Properties
Molecular Weight: 311.809 g/mol	logS: -3.3786	SlogP: 2.54197	Reactive groups: 1

Topological Properties
Globularity: 0.123833	Sterimol/B1: 3.50764	Sterimol/B2: 3.59257	Sterimol/B3: 5.31917
Sterimol/B4: 6.92718	Sterimol/L: 14.2769

Surface and Volume Properties
Accessible surface: 560.92	Positive charged surface: 331.238	Negative charged surface: 229.682	Volume: 305.125
Hydrophobic surface: 404.35	Hydrophilic surface: 156.57

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

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.