MMsINC Database Search


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MMsINC code: MMs02318884

Type: Neutral
Formula: C₉H₈ClNO₄

SMILES:

ClCC(=O)Nc1cc(O)c(cc1)C(O)=O

InChI:

InChI=1/C9H8ClNO4/c10-4-8(13)11-5-1-2-6(9(14)15)7(12)3-5/h1-3,12H,4H2,(H,11,13)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3474 kcal/mol

Physical Properties
Molecular Weight: 229.619 g/mol	logS: -1.9597	SlogP: 1.2677	Reactive groups: 1

Topological Properties
Globularity: 0.0186686	Sterimol/B1: 2.25383	Sterimol/B2: 2.74893	Sterimol/B3: 3.03555
Sterimol/B4: 4.90316	Sterimol/L: 13.5646

Surface and Volume Properties
Accessible surface: 406.669	Positive charged surface: 215.792	Negative charged surface: 190.877	Volume: 184.875
Hydrophobic surface: 159.266	Hydrophilic surface: 247.403

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02318885
NCID-ZINC01685745