MMsINC Database Search


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MMsINC code: MMs03164339

Type: Ionized
Formula: C₁₀H₈ClO₅-

SMILES:

Clc1cc(cc(OC)c1OCC(=O)[O-])C=O

InChI:

InChI=1/C10H9ClO5/c1-15-8-3-6(4-12)2-7(11)10(8)16-5-9(13)14/h2-4H,5H2,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7067 kcal/mol

Physical Properties
Molecular Weight: 243.622 g/mol	logS: -2.48233	SlogP: 0.2898	Reactive groups: 1

Topological Properties
Globularity: 0.0415846	Sterimol/B1: 2.26176	Sterimol/B2: 2.57143	Sterimol/B3: 2.72475
Sterimol/B4: 8.38058	Sterimol/L: 12.6028

Surface and Volume Properties
Accessible surface: 428.473	Positive charged surface: 226.565	Negative charged surface: 201.907	Volume: 199.625
Hydrophobic surface: 258.681	Hydrophilic surface: 169.792

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs03164338
PUBCHEM-ZINC04739216