MMsINC Database Search


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MMsINC code: MMs02124559

Type: Neutral
Formula: C₆H₃ClFNO₃

SMILES:

Clc1cc(F)cc([N+](=O)[O-])c1O

InChI:

InChI=1/C6H3ClFNO3/c7-4-1-3(8)2-5(6(4)10)9(11)12/h1-2,10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4956 kcal/mol

Physical Properties
Molecular Weight: 191.545 g/mol	logS: -2.84243	SlogP: 2.0929	Reactive groups: 0

Topological Properties
Globularity: 0.0117794	Sterimol/B1: 2.1194	Sterimol/B2: 2.23574	Sterimol/B3: 2.49646
Sterimol/B4: 6.26088	Sterimol/L: 9.32562

Surface and Volume Properties
Accessible surface: 321.587	Positive charged surface: 99.6663	Negative charged surface: 221.921	Volume: 135.625
Hydrophobic surface: 206.415	Hydrophilic surface: 115.172

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.