MMsINC Database Search


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MMsINC code: MMs00009680

Type: Neutral
Formula: C₆H₄ClNO₃

SMILES:

Clc1cc([N+](=O)[O-])ccc1O

InChI:

InChI=1/C6H4ClNO3/c7-5-3-4(8(10)11)1-2-6(5)9/h1-3,9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8587 kcal/mol

Physical Properties
Molecular Weight: 173.555 g/mol	logS: -2.54745	SlogP: 1.9538	Reactive groups: 0

Topological Properties
Globularity: 0.00942692	Sterimol/B1: 2.13663	Sterimol/B2: 2.19279	Sterimol/B3: 2.5227
Sterimol/B4: 5.82633	Sterimol/L: 9.84364

Surface and Volume Properties
Accessible surface: 319.173	Positive charged surface: 107.495	Negative charged surface: 211.678	Volume: 132.875
Hydrophobic surface: 190.124	Hydrophilic surface: 129.049

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.