MMsINC Database Search


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MMsINC code: MMs02360660

Type: Ionized
Formula: C₁₅H₁₁ClNO₆-

SMILES:

Clc1cc(ccc1OCCOc1ccc([N+](=O)[O-])cc1)C(=O)[O-]

InChI:

InChI=1/C15H12ClNO6/c16-13-9-10(15(18)19)1-6-14(13)23-8-7-22-12-4-2-11(3-5-12)17(20)21/h1-6,9H,7-8H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8633 kcal/mol

Physical Properties
Molecular Weight: 336.707 g/mol	logS: -5.03435	SlogP: 2.0695	Reactive groups: 0

Topological Properties
Globularity: 0.0431169	Sterimol/B1: 2.40985	Sterimol/B2: 3.42542	Sterimol/B3: 4.63088
Sterimol/B4: 4.70078	Sterimol/L: 18.8835

Surface and Volume Properties
Accessible surface: 565.27	Positive charged surface: 235.924	Negative charged surface: 329.346	Volume: 280
Hydrophobic surface: 387.329	Hydrophilic surface: 177.941

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02360659
NCID-ZINC01745655