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MMsINC code: MMs01225016

Type: Neutral
Formula: C₁₃H₈ClO₃-

SMILES:

Clc1ccccc1-c1oc(cc1)\C=C\C(=O)[O-]

InChI:

InChI=1/C13H9ClO3/c14-11-4-2-1-3-10(11)12-7-5-9(17-12)6-8-13(15)16/h1-8H,(H,15,16)/p-1/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.378 kcal/mol

Physical Properties
Molecular Weight: 247.657 g/mol	logS: -5.00159	SlogP: 2.3631	Reactive groups: 0

Topological Properties
Globularity: 0.0289737	Sterimol/B1: 2.15479	Sterimol/B2: 2.79319	Sterimol/B3: 3.75828
Sterimol/B4: 6.30626	Sterimol/L: 14.1009

Surface and Volume Properties
Accessible surface: 452.59	Positive charged surface: 189.016	Negative charged surface: 263.574	Volume: 220.125
Hydrophobic surface: 339.345	Hydrophilic surface: 113.245

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules

MMs01225017
ENAMINE-ZINC00134348