MMsINC Database Search


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MMsINC code: MMs00446046

Type: Neutral
Formula: C₁₂H₉ClO₄

SMILES:

ClC=1c2c(OC(=O)C=1C(OCC)=O)cccc2

InChI:

InChI=1/C12H9ClO4/c1-2-16-11(14)9-10(13)7-5-3-4-6-8(7)17-12(9)15/h3-6H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6005 kcal/mol

Physical Properties
Molecular Weight: 252.653 g/mol	logS: -4.3468	SlogP: 2.1186	Reactive groups: 0

Topological Properties
Globularity: 0.0127785	Sterimol/B1: 2.42512	Sterimol/B2: 2.5306	Sterimol/B3: 3.3962
Sterimol/B4: 5.51264	Sterimol/L: 14.658

Surface and Volume Properties
Accessible surface: 439.321	Positive charged surface: 236.867	Negative charged surface: 202.454	Volume: 212.75
Hydrophobic surface: 332.553	Hydrophilic surface: 106.768

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.