MMsINC Database Search


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MMsINC code: MMs01365453

Type: Neutral
Formula: C₁₂H₉ClO₃

SMILES:

Clc1ccccc1COC(=O)c1occc1

InChI:

InChI=1/C12H9ClO3/c13-10-5-2-1-4-9(10)8-16-12(14)11-6-3-7-15-11/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6549 kcal/mol

Physical Properties
Molecular Weight: 236.654 g/mol	logS: -4.02037	SlogP: 3.5564	Reactive groups: 0

Topological Properties
Globularity: 0.00525248	Sterimol/B1: 2.37325	Sterimol/B2: 2.37684	Sterimol/B3: 2.56125
Sterimol/B4: 6.53228	Sterimol/L: 14.3905

Surface and Volume Properties
Accessible surface: 444.406	Positive charged surface: 195.365	Negative charged surface: 249.041	Volume: 211.125
Hydrophobic surface: 393.739	Hydrophilic surface: 50.667

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.