MMsINC Database Search


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MMsINC code: MMs01243315

Type: Neutral
Formula: C₉H₉ClO₄

SMILES:

Clc1cc(cc(OC)c1OC)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5402 kcal/mol

Physical Properties
Molecular Weight: 216.62 g/mol	logS: -2.18933	SlogP: 2.0554	Reactive groups: 0

Topological Properties
Globularity: 0.0461454	Sterimol/B1: 2.21879	Sterimol/B2: 2.60828	Sterimol/B3: 2.69091
Sterimol/B4: 8.37981	Sterimol/L: 11.888

Surface and Volume Properties
Accessible surface: 397.033	Positive charged surface: 252.196	Negative charged surface: 144.837	Volume: 183.75
Hydrophobic surface: 287.093	Hydrophilic surface: 109.94

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01243316
ENAMINE-ZINC01677698