MMsINC Database Search


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MMsINC code: MMs02827488

Type: Neutral
Formula: C₉H₉ClO₄

SMILES:

Clc1c(OC)c(O)c(OC)cc1C=O

InChI:

InChI=1/C9H9ClO4/c1-13-6-3-5(4-11)7(10)9(14-2)8(6)12/h3-4,12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2345 kcal/mol

Physical Properties
Molecular Weight: 216.62 g/mol	logS: -1.86409	SlogP: 1.8753	Reactive groups: 1

Topological Properties
Globularity: 0.0566083	Sterimol/B1: 2.40909	Sterimol/B2: 2.85686	Sterimol/B3: 3.02345
Sterimol/B4: 6.783	Sterimol/L: 11.3731

Surface and Volume Properties
Accessible surface: 391.517	Positive charged surface: 278.497	Negative charged surface: 113.02	Volume: 182.75
Hydrophobic surface: 278.656	Hydrophilic surface: 112.861

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.