MMsINC Database Search


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MMsINC code: MMs03031375

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₃

SMILES:

Clc1cc(C(=O)c2ccccc2)c(NC(=O)CNC(=O)C)cc1

InChI:

InChI=1/C17H15ClN2O3/c1-11(21)19-10-16(22)20-15-8-7-13(18)9-14(15)17(23)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5611 kcal/mol

Physical Properties
Molecular Weight: 330.771 g/mol	logS: -4.574	SlogP: 2.6456	Reactive groups: 0

Topological Properties
Globularity: 0.113496	Sterimol/B1: 3.82146	Sterimol/B2: 4.35271	Sterimol/B3: 6.05266
Sterimol/B4: 6.60615	Sterimol/L: 14.6275

Surface and Volume Properties
Accessible surface: 566.246	Positive charged surface: 285.852	Negative charged surface: 280.394	Volume: 299
Hydrophobic surface: 444.918	Hydrophilic surface: 121.328

Pharmacophoric Properties
Hydrogen bond donors: 2	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.