MMsINC Database Search


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MMsINC code: MMs02909137

Type: Neutral
Formula: C₈H₈ClNO₂

SMILES:

Clc1ccc(cc1)C(=O)NCO

InChI:

InChI=1/C8H8ClNO2/c9-7-3-1-6(2-4-7)8(12)10-5-11/h1-4,11H,5H2,(H,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.9812 kcal/mol

Physical Properties
Molecular Weight: 185.61 g/mol	logS: -1.76826	SlogP: 1.0196	Reactive groups: 0

Topological Properties
Globularity: 0.0246355	Sterimol/B1: 2.34753	Sterimol/B2: 2.5118	Sterimol/B3: 2.84616
Sterimol/B4: 5.15191	Sterimol/L: 13.0354

Surface and Volume Properties
Accessible surface: 366.401	Positive charged surface: 183.257	Negative charged surface: 183.144	Volume: 161.375
Hydrophobic surface: 250.492	Hydrophilic surface: 115.909

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.