MMsINC Database Search


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MMsINC code: MMs00001938

Type: Neutral
Formula: C₈H₈ClNO₂

SMILES:

Clc1ccccc1C(N)C(O)=O

InChI:

InChI=1/C8H8ClNO2/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9118 kcal/mol

Physical Properties
Molecular Weight: 185.61 g/mol	logS: -1.77993	SlogP: 1.5199	Reactive groups: 0

Topological Properties
Globularity: 0.158808	Sterimol/B1: 2.60637	Sterimol/B2: 2.682	Sterimol/B3: 3.61764
Sterimol/B4: 5.57211	Sterimol/L: 9.73474

Surface and Volume Properties
Accessible surface: 345.145	Positive charged surface: 170.648	Negative charged surface: 174.497	Volume: 159.625
Hydrophobic surface: 211.793	Hydrophilic surface: 133.352

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00001939
ACDBLOCKS-ZINC04204147