MMsINC Database Search


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MMsINC code: MMs02009458

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₄

SMILES:

Clc1cc(C)c(OC(C(=O)Nc2ccc([N+](=O)[O-])cc2C)C)cc1

InChI:

InChI=1/C17H17ClN2O4/c1-10-9-14(20(22)23)5-6-15(10)19-17(21)12(3)24-16-7-4-13(18)8-11(16)2/h4-9,12H,1-3H3,(H,19,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.409 kcal/mol

Physical Properties
Molecular Weight: 348.786 g/mol	logS: -5.60436	SlogP: 4.27104	Reactive groups: 0

Topological Properties
Globularity: 0.0442799	Sterimol/B1: 2.03453	Sterimol/B2: 2.59054	Sterimol/B3: 4.55301
Sterimol/B4: 6.9817	Sterimol/L: 18.7985

Surface and Volume Properties
Accessible surface: 593.394	Positive charged surface: 275.56	Negative charged surface: 317.835	Volume: 310.5
Hydrophobic surface: 466.078	Hydrophilic surface: 127.316

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.