MMsINC Database Search


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MMsINC code: MMs03481114

Type: Neutral
Formula: C₉H₉ClO₃

SMILES:

Clc1cc(ccc1O)CC(OC)=O

InChI:

InChI=1/C9H9ClO3/c1-13-9(12)5-6-2-3-8(11)7(10)4-6/h2-4,11H,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7523 kcal/mol

Physical Properties
Molecular Weight: 200.621 g/mol	logS: -2.20042	SlogP: 1.76107	Reactive groups: 1

Topological Properties
Globularity: 0.0920582	Sterimol/B1: 2.13128	Sterimol/B2: 3.74583	Sterimol/B3: 4.04417
Sterimol/B4: 4.62341	Sterimol/L: 12.9588

Surface and Volume Properties
Accessible surface: 392.943	Positive charged surface: 235.489	Negative charged surface: 157.453	Volume: 176.625
Hydrophobic surface: 307.124	Hydrophilic surface: 85.819

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.