MMsINC Database Search


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MMsINC code: MMs00602912

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₃

SMILES:

Clc1ccc(cc1[N+](=O)[O-])\C=N\c1cc(ccc1O)C(C)(C)C

InChI:

InChI=1/C17H17ClN2O3/c1-17(2,3)12-5-7-16(21)14(9-12)19-10-11-4-6-13(18)15(8-11)20(22)23/h4-10,21H,1-3H3/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.662 kcal/mol

Physical Properties
Molecular Weight: 332.787 g/mol	logS: -6.49177	SlogP: 5.0019	Reactive groups: 0

Topological Properties
Globularity: 0.051784	Sterimol/B1: 3.14443	Sterimol/B2: 3.89444	Sterimol/B3: 4.31197
Sterimol/B4: 6.14411	Sterimol/L: 16.5367

Surface and Volume Properties
Accessible surface: 570.357	Positive charged surface: 287.58	Negative charged surface: 282.778	Volume: 305.375
Hydrophobic surface: 381.997	Hydrophilic surface: 188.36

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.