MMsINC Database Search


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MMsINC code: MMs02838453

Type: Neutral
Formula: C₇H₆ClNO₃

SMILES:

Clc1cc(C)c(O)c([N+](=O)[O-])c1

InChI:

InChI=1/C7H6ClNO3/c1-4-2-5(8)3-6(7(4)10)9(11)12/h2-3,10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7396 kcal/mol

Physical Properties
Molecular Weight: 187.582 g/mol	logS: -2.70792	SlogP: 2.26222	Reactive groups: 0

Topological Properties
Globularity: 0.031413	Sterimol/B1: 2.1084	Sterimol/B2: 2.5037	Sterimol/B3: 3.50359
Sterimol/B4: 6.32829	Sterimol/L: 10.0674

Surface and Volume Properties
Accessible surface: 340.665	Positive charged surface: 131.983	Negative charged surface: 208.683	Volume: 150.25
Hydrophobic surface: 228.697	Hydrophilic surface: 111.968

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.