MMsINC Database Search


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MMsINC code: MMs02091588

Type: Neutral
Formula: C₉H₉ClO₃

SMILES:

Clc1cc(C(=O)C)c(O)cc1OC

InChI:

InChI=1/C9H9ClO3/c1-5(11)6-3-7(10)9(13-2)4-8(6)12/h3-4,12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3809 kcal/mol

Physical Properties
Molecular Weight: 200.621 g/mol	logS: -2.11987	SlogP: 2.2568	Reactive groups: 0

Topological Properties
Globularity: 0.0233304	Sterimol/B1: 2.33663	Sterimol/B2: 2.49635	Sterimol/B3: 4.60795
Sterimol/B4: 4.95365	Sterimol/L: 12.2718

Surface and Volume Properties
Accessible surface: 377.87	Positive charged surface: 220.977	Negative charged surface: 156.893	Volume: 174.25
Hydrophobic surface: 295.613	Hydrophilic surface: 82.257

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.