MMsINC Database Search


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MMsINC code: MMs00020152

Type: Neutral
Formula: C₈H₈ClNO₂

SMILES:

Clc1cc(NC(=O)C)ccc1O

InChI:

InChI=1/C8H8ClNO2/c1-5(11)10-6-2-3-8(12)7(9)4-6/h2-4,12H,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3299 kcal/mol

Physical Properties
Molecular Weight: 185.61 g/mol	logS: -1.96667	SlogP: 2.004	Reactive groups: 0

Topological Properties
Globularity: 0.0245959	Sterimol/B1: 2.37452	Sterimol/B2: 2.53052	Sterimol/B3: 3.80213
Sterimol/B4: 4.41362	Sterimol/L: 11.65

Surface and Volume Properties
Accessible surface: 363.09	Positive charged surface: 186.376	Negative charged surface: 176.714	Volume: 161.125
Hydrophobic surface: 266.459	Hydrophilic surface: 96.631

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.