MMsINC Database Search


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MMsINC code: MMs02521773

Type: Neutral
Formula: C₉H₉ClO₄

SMILES:

Clc1cc(CO)c(OCC(O)=O)cc1

InChI:

InChI=1/C9H9ClO4/c10-7-1-2-8(6(3-7)4-11)14-5-9(12)13/h1-3,11H,4-5H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1636 kcal/mol

Physical Properties
Molecular Weight: 216.62 g/mol	logS: -1.93641	SlogP: 1.5621	Reactive groups: 0

Topological Properties
Globularity: 0.0203898	Sterimol/B1: 2.37462	Sterimol/B2: 2.37614	Sterimol/B3: 2.56305
Sterimol/B4: 7.08432	Sterimol/L: 12.9406

Surface and Volume Properties
Accessible surface: 403.013	Positive charged surface: 217.196	Negative charged surface: 185.817	Volume: 183
Hydrophobic surface: 244.207	Hydrophilic surface: 158.806

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02521774
NIH-ZINC00469963