MMsINC Database Search


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MMsINC code: MMs01457103

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₆

SMILES:

Clc1cc([N+](=O)[O-])c(Oc2ccc(cc2)C(OCC(=O)NCC)=O)cc1

InChI:

InChI=1/C17H15ClN2O6/c1-2-19-16(21)10-25-17(22)11-3-6-13(7-4-11)26-15-8-5-12(18)9-14(15)20(23)24/h3-9H,2,10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.647 kcal/mol

Physical Properties
Molecular Weight: 378.768 g/mol	logS: -5.57362	SlogP: 3.3334	Reactive groups: 0

Topological Properties
Globularity: 0.0434363	Sterimol/B1: 3.33383	Sterimol/B2: 4.55595	Sterimol/B3: 4.57742
Sterimol/B4: 4.63086	Sterimol/L: 20.3491

Surface and Volume Properties
Accessible surface: 638.552	Positive charged surface: 324.696	Negative charged surface: 313.857	Volume: 325.875
Hydrophobic surface: 444.349	Hydrophilic surface: 194.203

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.