MMsINC Database Search


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MMsINC code: MMs00001915

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.319 kcal/mol

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

Topological Properties
Globularity: 0.145766	Sterimol/B1: 2.4153	Sterimol/B2: 2.71814	Sterimol/B3: 3.49883
Sterimol/B4: 5.76791	Sterimol/L: 9.75173

Surface and Volume Properties
Accessible surface: 349.575	Positive charged surface: 172.995	Negative charged surface: 176.58	Volume: 158.625
Hydrophobic surface: 215.369	Hydrophilic surface: 134.206

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

MMs00001916
ACDBLOCKS-ZINC04202374