MMsINC Database Search


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MMsINC code: MMs03098775

Type: Ionized
Formula: C₈H₇ClNO₂-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3841 kcal/mol

Physical Properties
Molecular Weight: 184.602 g/mol	logS: -2.13137	SlogP: 0.21457	Reactive groups: 0

Topological Properties
Globularity: 0.0775547	Sterimol/B1: 2.49949	Sterimol/B2: 2.90051	Sterimol/B3: 3.2821
Sterimol/B4: 5.25811	Sterimol/L: 10.855

Surface and Volume Properties
Accessible surface: 352.242	Positive charged surface: 158.57	Negative charged surface: 193.672	Volume: 159.5
Hydrophobic surface: 209.551	Hydrophilic surface: 142.691

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03098774
PUBCHEM-ZINC04202421