MMsINC Database Search


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MMsINC code: MMs01568459

Type: Neutral
Formula: C₁₉H₁₃ClN₂O₆

SMILES:

Clc1cc([N+](=O)[O-])ccc1NC(=O)C(OC(=O)c1occc1)c1ccccc1

InChI:

InChI=1/C19H13ClN2O6/c20-14-11-13(22(25)26)8-9-15(14)21-18(23)17(12-5-2-1-3-6-12)28-19(24)16-7-4-10-27-16/h1-11,17H,(H,21,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.773 kcal/mol

Physical Properties
Molecular Weight: 400.774 g/mol	logS: -6.80703	SlogP: 4.4735	Reactive groups: 0

Topological Properties
Globularity: 0.109227	Sterimol/B1: 2.47091	Sterimol/B2: 3.25488	Sterimol/B3: 5.88757
Sterimol/B4: 9.39891	Sterimol/L: 17.9088

Surface and Volume Properties
Accessible surface: 645.152	Positive charged surface: 256.884	Negative charged surface: 388.268	Volume: 338.25
Hydrophobic surface: 494.812	Hydrophilic surface: 150.34

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.