MMsINC Database Search


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MMsINC code: MMs00114451

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.646 kcal/mol

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

Topological Properties
Globularity: 0.163946	Sterimol/B1: 2.21349	Sterimol/B2: 3.12852	Sterimol/B3: 4.58401
Sterimol/B4: 8.82276	Sterimol/L: 14.6818

Surface and Volume Properties
Accessible surface: 543.952	Positive charged surface: 283.209	Negative charged surface: 260.743	Volume: 302.5
Hydrophobic surface: 378.544	Hydrophilic surface: 165.408

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.