MMsINC Database Search


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MMsINC code: MMs01591423

Type: Neutral
Formula: C₁₇H₁₆ClNO₃

SMILES:

Clc1cc(ccc1)C(NC(=O)COC(=O)c1ccccc1)C

InChI:

InChI=1/C17H16ClNO3/c1-12(14-8-5-9-15(18)10-14)19-16(20)11-22-17(21)13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0034 kcal/mol

Physical Properties
Molecular Weight: 317.772 g/mol	logS: -4.76858	SlogP: 3.4697	Reactive groups: 0

Topological Properties
Globularity: 0.0392829	Sterimol/B1: 2.18678	Sterimol/B2: 2.4755	Sterimol/B3: 5.25774
Sterimol/B4: 6.65585	Sterimol/L: 18.2685

Surface and Volume Properties
Accessible surface: 582.759	Positive charged surface: 296.9	Negative charged surface: 285.859	Volume: 295.375
Hydrophobic surface: 484.978	Hydrophilic surface: 97.781

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.