MMsINC Database Search


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MMsINC code: MMs01585635

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₆

SMILES:

Clc1cc(O)c(cc1)C(OC(C(=O)Nc1ccccc1[N+](=O)[O-])C)=O

InChI:

InChI=1/C16H13ClN2O6/c1-9(25-16(22)11-7-6-10(17)8-14(11)20)15(21)18-12-4-2-3-5-13(12)19(23)24/h2-9,20H,1H3,(H,18,21)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.863 kcal/mol

Physical Properties
Molecular Weight: 364.741 g/mol	logS: -5.25282	SlogP: 3.1378	Reactive groups: 0

Topological Properties
Globularity: 0.0554844	Sterimol/B1: 2.24809	Sterimol/B2: 2.64392	Sterimol/B3: 5.41603
Sterimol/B4: 6.33255	Sterimol/L: 17.5623

Surface and Volume Properties
Accessible surface: 587.76	Positive charged surface: 264.06	Negative charged surface: 323.701	Volume: 303.25
Hydrophobic surface: 400.473	Hydrophilic surface: 187.287

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.