MMsINC Database Search


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MMsINC code: MMs02543768

Type: Neutral
Formula: C₁₂H₉ClO₃

SMILES:

Clc1ccccc1OCc1oc(cc1)C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8504 kcal/mol

Physical Properties
Molecular Weight: 236.654 g/mol	logS: -3.84805	SlogP: 3.5909	Reactive groups: 1

Topological Properties
Globularity: 0.0703997	Sterimol/B1: 2.44713	Sterimol/B2: 3.66584	Sterimol/B3: 4.09635
Sterimol/B4: 6.06018	Sterimol/L: 14.5142

Surface and Volume Properties
Accessible surface: 450.943	Positive charged surface: 218.053	Negative charged surface: 232.889	Volume: 210.875
Hydrophobic surface: 364.656	Hydrophilic surface: 86.287

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.