MMsINC Database Search


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MMsINC code: MMs01482272

Type: Neutral
Formula: C₁₆H₁₄ClNO₃

SMILES:

Clc1ccc(NC(=O)COc2cc(ccc2)C(=O)C)cc1

InChI:

InChI=1/C16H14ClNO3/c1-11(19)12-3-2-4-15(9-12)21-10-16(20)18-14-7-5-13(17)6-8-14/h2-9H,10H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4382 kcal/mol

Physical Properties
Molecular Weight: 303.745 g/mol	logS: -4.47825	SlogP: 3.5601	Reactive groups: 0

Topological Properties
Globularity: 0.0116888	Sterimol/B1: 2.47798	Sterimol/B2: 2.86702	Sterimol/B3: 3.37418
Sterimol/B4: 5.3262	Sterimol/L: 19.1784

Surface and Volume Properties
Accessible surface: 549.223	Positive charged surface: 275.189	Negative charged surface: 274.034	Volume: 277.75
Hydrophobic surface: 455.625	Hydrophilic surface: 93.598

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.