MMsINC Database Search


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MMsINC code: MMs02274099

Type: Neutral
Formula: C₈H₈ClNO₂

SMILES:

Clc1cc(NC(=O)C)c(O)cc1

InChI:

InChI=1/C8H8ClNO2/c1-5(11)10-7-4-6(9)2-3-8(7)12/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)=38.5239 kcal/mol

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

Topological Properties
Globularity: 0.031758	Sterimol/B1: 2.38693	Sterimol/B2: 2.52987	Sterimol/B3: 4.39285
Sterimol/B4: 4.9499	Sterimol/L: 11.0476

Surface and Volume Properties
Accessible surface: 363.714	Positive charged surface: 184.694	Negative charged surface: 179.02	Volume: 161.5
Hydrophobic surface: 270.26	Hydrophilic surface: 93.454

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.