MMsINC Database Search


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MMsINC code: MMs02627174

Type: Neutral
Formula: C₈H₈ClNO₃

SMILES:

ClCC(O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C8H8ClNO3/c9-5-8(11)6-1-3-7(4-2-6)10(12)13/h1-4,8,11H,5H2/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7699 kcal/mol

Physical Properties
Molecular Weight: 201.609 g/mol	logS: -2.71141	SlogP: 1.9625	Reactive groups: 1

Topological Properties
Globularity: 0.0738545	Sterimol/B1: 2.44375	Sterimol/B2: 2.69576	Sterimol/B3: 3.26146
Sterimol/B4: 4.89831	Sterimol/L: 12.6832

Surface and Volume Properties
Accessible surface: 373.139	Positive charged surface: 145.195	Negative charged surface: 227.944	Volume: 166.25
Hydrophobic surface: 180.965	Hydrophilic surface: 192.174

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