MMsINC Database Search


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MMsINC code: MMs00736966

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₂

SMILES:

Clc1ccc(cc1)CNC(=O)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C16H15ClN2O2/c1-11-2-8-14(9-3-11)19-16(21)15(20)18-10-12-4-6-13(17)7-5-12/h2-9H,10H2,1H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4046 kcal/mol

Physical Properties
Molecular Weight: 302.761 g/mol	logS: -4.73565	SlogP: 3.16972	Reactive groups: 0

Topological Properties
Globularity: 0.0402346	Sterimol/B1: 3.14445	Sterimol/B2: 3.614	Sterimol/B3: 3.88583
Sterimol/B4: 5.56413	Sterimol/L: 18.6953

Surface and Volume Properties
Accessible surface: 566.724	Positive charged surface: 297.183	Negative charged surface: 269.541	Volume: 283.875
Hydrophobic surface: 462.317	Hydrophilic surface: 104.407

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