MMsINC Database Search


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MMsINC code: MMs01468043

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₅

SMILES:

Clc1cc(C(OCC(=O)NCc2ccccc2)=O)c([N+](=O)[O-])cc1

InChI:

InChI=1/C16H13ClN2O5/c17-12-6-7-14(19(22)23)13(8-12)16(21)24-10-15(20)18-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4542 kcal/mol

Physical Properties
Molecular Weight: 348.742 g/mol	logS: -5.2316	SlogP: 2.9878	Reactive groups: 0

Topological Properties
Globularity: 0.0312847	Sterimol/B1: 3.05556	Sterimol/B2: 3.87714	Sterimol/B3: 4.61575
Sterimol/B4: 5.87257	Sterimol/L: 18.52

Surface and Volume Properties
Accessible surface: 595.282	Positive charged surface: 273.82	Negative charged surface: 321.461	Volume: 295.875
Hydrophobic surface: 441.294	Hydrophilic surface: 153.988

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.