MMsINC Database Search


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MMsINC code: MMs01477552

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₅

SMILES:

Clc1ccccc1CNC(=O)COC(=O)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C16H13ClN2O5/c17-13-7-3-1-5-11(13)9-18-15(20)10-24-16(21)12-6-2-4-8-14(12)19(22)23/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)=81.3509 kcal/mol

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

Topological Properties
Globularity: 0.0287124	Sterimol/B1: 2.71343	Sterimol/B2: 3.51854	Sterimol/B3: 4.57314
Sterimol/B4: 5.78382	Sterimol/L: 18.5089

Surface and Volume Properties
Accessible surface: 584.702	Positive charged surface: 268.881	Negative charged surface: 315.821	Volume: 297.875
Hydrophobic surface: 435.396	Hydrophilic surface: 149.306

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.