MMsINC Database Search


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MMsINC code: MMs00056737

Type: Neutral
Formula: C₁₃H₉ClO₂

SMILES:

Clc1ccc(cc1)\C=C\C(=O)c1occc1

InChI:

InChI=1/C13H9ClO2/c14-11-6-3-10(4-7-11)5-8-12(15)13-2-1-9-16-13/h1-9H/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0198 kcal/mol

Physical Properties
Molecular Weight: 232.666 g/mol	logS: -4.44937	SlogP: 3.8291	Reactive groups: 1

Topological Properties
Globularity: 4.65744e-07	Sterimol/B1: 2.09782	Sterimol/B2: 2.10282	Sterimol/B3: 3.73819
Sterimol/B4: 4.39021	Sterimol/L: 15.7395

Surface and Volume Properties
Accessible surface: 452.651	Positive charged surface: 178.494	Negative charged surface: 274.157	Volume: 216.125
Hydrophobic surface: 408.743	Hydrophilic surface: 43.908

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.