MMsINC Database Search


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MMsINC code: MMs00114450

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₃

SMILES:

ClC(C(=O)N(Cc1ccc([N+](=O)[O-])cc1)c1ccc(cc1)C)C

InChI:

InChI=1/C17H17ClN2O3/c1-12-3-7-15(8-4-12)19(17(21)13(2)18)11-14-5-9-16(10-6-14)20(22)23/h3-10,13H,11H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=239.958 kcal/mol

Physical Properties
Molecular Weight: 332.787 g/mol	logS: -5.60552	SlogP: 4.75002	Reactive groups: 0

Topological Properties
Globularity: 0.109005	Sterimol/B1: 3.41231	Sterimol/B2: 3.4866	Sterimol/B3: 4.61065
Sterimol/B4: 6.75984	Sterimol/L: 15.074

Surface and Volume Properties
Accessible surface: 520.099	Positive charged surface: 256.633	Negative charged surface: 263.466	Volume: 295
Hydrophobic surface: 362.021	Hydrophilic surface: 158.078

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.