MMsINC Database Search


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MMsINC code: MMs03345130

Type: Neutral
Formula: C₁₃H₉ClO₂

SMILES:

Clc1ccccc1C(=O)\C=C\c1occc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0188 kcal/mol

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

Topological Properties
Globularity: 1.46966e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09936	Sterimol/B3: 2.56424
Sterimol/B4: 6.55376	Sterimol/L: 14.4973

Surface and Volume Properties
Accessible surface: 439.519	Positive charged surface: 182.824	Negative charged surface: 256.695	Volume: 215.25
Hydrophobic surface: 408.408	Hydrophilic surface: 31.111

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.