MMsINC Database Search


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MMsINC code: MMs02093162

Type: Neutral
Formula: C₈H₈ClNO₂

SMILES:

Clc1ncc(cc1)COC(=O)C

InChI:

InChI=1/C8H8ClNO2/c1-6(11)12-5-7-2-3-8(9)10-4-7/h2-4H,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.6448 kcal/mol

Physical Properties
Molecular Weight: 185.61 g/mol	logS: -1.56138	SlogP: 2.0645	Reactive groups: 0

Topological Properties
Globularity: 0.101844	Sterimol/B1: 2.43396	Sterimol/B2: 3.1884	Sterimol/B3: 3.99721
Sterimol/B4: 4.0592	Sterimol/L: 13.2789

Surface and Volume Properties
Accessible surface: 380.809	Positive charged surface: 197.93	Negative charged surface: 182.879	Volume: 164.25
Hydrophobic surface: 304.579	Hydrophilic surface: 76.23

Pharmacophoric Properties
Hydrogen bond donors: 0	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.