MMsINC Database Search


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MMsINC code: MMs00613841

Type: Neutral
Formula: C₁₆H₉ClO₃

SMILES:

Clc1ccc(cc1)C1=C(O)C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C16H9ClO3/c17-10-7-5-9(6-8-10)13-14(18)11-3-1-2-4-12(11)15(19)16(13)20/h1-8,20H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6902 kcal/mol

Physical Properties
Molecular Weight: 284.698 g/mol	logS: -4.83522	SlogP: 3.6883	Reactive groups: 1

Topological Properties
Globularity: 0.0565976	Sterimol/B1: 2.73237	Sterimol/B2: 2.97905	Sterimol/B3: 3.52576
Sterimol/B4: 6.09797	Sterimol/L: 15.6217

Surface and Volume Properties
Accessible surface: 474.978	Positive charged surface: 214.657	Negative charged surface: 260.32	Volume: 249.875
Hydrophobic surface: 371.408	Hydrophilic surface: 103.57

Pharmacophoric Properties
Hydrogen bond donors: 2	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.