MMsINC Database Search


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MMsINC code: MMs02673449

Type: Neutral
Formula: C₈H₈ClNO₂

SMILES:

Clc1cccc(NC=O)c1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4305 kcal/mol

Physical Properties
Molecular Weight: 185.61 g/mol	logS: -2.26792	SlogP: 1.9169	Reactive groups: 0

Topological Properties
Globularity: 0.0757949	Sterimol/B1: 2.21323	Sterimol/B2: 2.46416	Sterimol/B3: 2.91891
Sterimol/B4: 7.21779	Sterimol/L: 10.4539

Surface and Volume Properties
Accessible surface: 351.103	Positive charged surface: 211.071	Negative charged surface: 140.031	Volume: 164.25
Hydrophobic surface: 271.314	Hydrophilic surface: 79.789

Pharmacophoric Properties
Hydrogen bond donors: 1	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.