MMsINC Database Search


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MMsINC code: MMs00602600

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₃

SMILES:

Clc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(cc1)C(C)C

InChI:

InChI=1/C16H15ClN2O3/c1-10(2)11-3-5-12(6-4-11)18-16(20)14-9-13(19(21)22)7-8-15(14)17/h3-10H,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6039 kcal/mol

Physical Properties
Molecular Weight: 318.76 g/mol	logS: -6.38375	SlogP: 4.6239	Reactive groups: 0

Topological Properties
Globularity: 0.0325473	Sterimol/B1: 2.49098	Sterimol/B2: 4.0766	Sterimol/B3: 4.175
Sterimol/B4: 6.22277	Sterimol/L: 16.6267

Surface and Volume Properties
Accessible surface: 551.834	Positive charged surface: 260.916	Negative charged surface: 290.918	Volume: 284
Hydrophobic surface: 402.685	Hydrophilic surface: 149.149

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.