MMsINC Database Search


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MMsINC code: MMs00014509

Type: Neutral
Formula: C₇H₆ClNO₃

SMILES:

Clc1cc(CO)c([N+](=O)[O-])cc1

InChI:

InChI=1/C7H6ClNO3/c8-6-1-2-7(9(11)12)5(3-6)4-10/h1-3,10H,4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9637 kcal/mol

Physical Properties
Molecular Weight: 187.582 g/mol	logS: -2.68042	SlogP: 2.0069	Reactive groups: 0

Topological Properties
Globularity: 0.023071	Sterimol/B1: 2.37349	Sterimol/B2: 2.37662	Sterimol/B3: 4.73908
Sterimol/B4: 5.27058	Sterimol/L: 9.53596

Surface and Volume Properties
Accessible surface: 339.387	Positive charged surface: 137.489	Negative charged surface: 201.897	Volume: 148.5
Hydrophobic surface: 215.799	Hydrophilic surface: 123.588

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.