MMsINC Database Search


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MMsINC code: MMs02091276

Type: Neutral
Formula: C₁₁H₉ClO₃

SMILES:

Clc1cc2c(OC(=O)C=C2OCC)cc1

InChI:

InChI=1/C11H9ClO3/c1-2-14-10-6-11(13)15-9-4-3-7(12)5-8(9)10/h3-6H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5968 kcal/mol

Physical Properties
Molecular Weight: 224.643 g/mol	logS: -3.91891	SlogP: 2.6364	Reactive groups: 0

Topological Properties
Globularity: 0.0173537	Sterimol/B1: 2.37705	Sterimol/B2: 2.37913	Sterimol/B3: 4.38218
Sterimol/B4: 6.72153	Sterimol/L: 12.4235

Surface and Volume Properties
Accessible surface: 413.626	Positive charged surface: 207.528	Negative charged surface: 206.098	Volume: 195.25
Hydrophobic surface: 323.076	Hydrophilic surface: 90.55

Pharmacophoric Properties
Hydrogen bond donors: 0	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.