MMsINC Database Search


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MMsINC code: MMs00773737

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₅

SMILES:

Clc1cc(C(=O)Nc2ccc(OCC)cc2[N+](=O)[O-])c(OC)cc1

InChI:

InChI=1/C16H15ClN2O5/c1-3-24-11-5-6-13(14(9-11)19(21)22)18-16(20)12-8-10(17)4-7-15(12)23-2/h4-9H,3H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.899 kcal/mol

Physical Properties
Molecular Weight: 350.758 g/mol	logS: -5.30736	SlogP: 3.9078	Reactive groups: 0

Topological Properties
Globularity: 0.0176054	Sterimol/B1: 2.8464	Sterimol/B2: 2.93984	Sterimol/B3: 4.36745
Sterimol/B4: 7.10593	Sterimol/L: 16.9884

Surface and Volume Properties
Accessible surface: 584.969	Positive charged surface: 319.703	Negative charged surface: 265.266	Volume: 300.375
Hydrophobic surface: 455.856	Hydrophilic surface: 129.113

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.