MMsINC Database Search


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MMsINC code: MMs00046931

Type: Neutral
Formula: C₇H₆ClNO₃

SMILES:

Clc1cc(O)c(cc1)C(=O)NO

InChI:

InChI=1/C7H6ClNO3/c8-4-1-2-5(6(10)3-4)7(11)9-12/h1-3,10,12H,(H,9,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7805 kcal/mol

Physical Properties
Molecular Weight: 187.582 g/mol	logS: -1.81273	SlogP: 1.1646	Reactive groups: 0

Topological Properties
Globularity: 0.00588307	Sterimol/B1: 2.097	Sterimol/B2: 2.26512	Sterimol/B3: 2.53051
Sterimol/B4: 5.79472	Sterimol/L: 12.0511

Surface and Volume Properties
Accessible surface: 342.649	Positive charged surface: 154.883	Negative charged surface: 187.766	Volume: 149.125
Hydrophobic surface: 185.609	Hydrophilic surface: 157.04

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.