MMsINC Database Search


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MMsINC code: MMs01411140

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₇

SMILES:

Clc1cc([N+](=O)[O-])c(cc1)C(OCC(=O)Nc1cc(OC)c(OC)cc1)=O

InChI:

InChI=1/C17H15ClN2O7/c1-25-14-6-4-11(8-15(14)26-2)19-16(21)9-27-17(22)12-5-3-10(18)7-13(12)20(23)24/h3-8H,9H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.343 kcal/mol

Physical Properties
Molecular Weight: 394.767 g/mol	logS: -5.38832	SlogP: 3.0609	Reactive groups: 0

Topological Properties
Globularity: 0.025914	Sterimol/B1: 1.969	Sterimol/B2: 2.6914	Sterimol/B3: 3.90733
Sterimol/B4: 7.56661	Sterimol/L: 18.8868

Surface and Volume Properties
Accessible surface: 640.653	Positive charged surface: 363.99	Negative charged surface: 276.663	Volume: 328
Hydrophobic surface: 479.343	Hydrophilic surface: 161.31

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.