MMsINC Database Search


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MMsINC code: MMs03098774

Type: Neutral
Formula: C₈H₈ClNO₂

SMILES:

Clc1ccc(cc1N)CC(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3618 kcal/mol

Physical Properties
Molecular Weight: 185.61 g/mol	logS: -1.87092	SlogP: 1.54927	Reactive groups: 0

Topological Properties
Globularity: 0.0879683	Sterimol/B1: 2.66149	Sterimol/B2: 2.76252	Sterimol/B3: 3.53146
Sterimol/B4: 5.35962	Sterimol/L: 11.6672

Surface and Volume Properties
Accessible surface: 357.751	Positive charged surface: 194.283	Negative charged surface: 163.468	Volume: 162
Hydrophobic surface: 209.197	Hydrophilic surface: 148.554

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03098775
PUBCHEM-ZINC04202421