MMsINC Database Search


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MMsINC code: MMs01484974

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₇

SMILES:

Clc1ccc([N+](=O)[O-])cc1C(OCC(=O)NC(=O)c1ccccc1OC)=O

InChI:

InChI=1/C17H13ClN2O7/c1-26-14-5-3-2-4-11(14)16(22)19-15(21)9-27-17(23)12-8-10(20(24)25)6-7-13(12)18/h2-8H,9H2,1H3,(H,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.667 kcal/mol

Physical Properties
Molecular Weight: 392.751 g/mol	logS: -5.66929	SlogP: 2.3702	Reactive groups: 0

Topological Properties
Globularity: 0.00306056	Sterimol/B1: 2.37275	Sterimol/B2: 2.37744	Sterimol/B3: 2.51928
Sterimol/B4: 8.01186	Sterimol/L: 18.5925

Surface and Volume Properties
Accessible surface: 621.445	Positive charged surface: 310.172	Negative charged surface: 311.274	Volume: 322.5
Hydrophobic surface: 438.264	Hydrophilic surface: 183.181

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.