MMsINC Database Search


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MMsINC code: MMs02884596

Type: Neutral
Formula: C₈H₆ClNO₃

SMILES:

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

InChI:

InChI=1/C8H6ClNO3/c9-7-1-2-8(11)6(5-7)3-4-10(12)13/h1-5,11H/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6336 kcal/mol

Physical Properties
Molecular Weight: 199.593 g/mol	logS: -2.76406	SlogP: 2.293	Reactive groups: 1

Topological Properties
Globularity: 0.00522697	Sterimol/B1: 2.18148	Sterimol/B2: 2.20015	Sterimol/B3: 4.69846
Sterimol/B4: 4.71601	Sterimol/L: 11.6622

Surface and Volume Properties
Accessible surface: 370.265	Positive charged surface: 137.834	Negative charged surface: 232.43	Volume: 161.125
Hydrophobic surface: 236.305	Hydrophilic surface: 133.96

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.