MMsINC Database Search


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MMsINC code: MMs00047169

Type: Neutral
Formula: C₁₆H₉ClO₃

SMILES:

Clc1ccc(cc1)C(=O)c1oc2c(cc(cc2)C=O)c1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8434 kcal/mol

Physical Properties
Molecular Weight: 284.698 g/mol	logS: -5.79634	SlogP: 4.1297	Reactive groups: 1

Topological Properties
Globularity: 0.000556468	Sterimol/B1: 2.15449	Sterimol/B2: 2.2322	Sterimol/B3: 3.36337
Sterimol/B4: 5.36358	Sterimol/L: 16.4125

Surface and Volume Properties
Accessible surface: 493.21	Positive charged surface: 225.111	Negative charged surface: 262.159	Volume: 250
Hydrophobic surface: 391.556	Hydrophilic surface: 101.654

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.