MMsINC Database Search


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MMsINC code: MMs03775023

Type: Neutral
Formula: C₁₇H₁₂Cl₂O₄

SMILES:

Clc1cc(Cl)ccc1C(=O)\C=C\c1ccc(OCC(O)=O)cc1

InChI:

InChI=1/C17H12Cl2O4/c18-12-4-7-14(15(19)9-12)16(20)8-3-11-1-5-13(6-2-11)23-10-17(21)22/h1-9H,10H2,(H,21,22)/b8-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.003 kcal/mol

Physical Properties
Molecular Weight: 351.185 g/mol	logS: -5.47831	SlogP: 4.3529	Reactive groups: 1

Topological Properties
Globularity: 0.00224405	Sterimol/B1: 2.37171	Sterimol/B2: 2.3784	Sterimol/B3: 2.52711
Sterimol/B4: 7.5359	Sterimol/L: 18.5812

Surface and Volume Properties
Accessible surface: 580.67	Positive charged surface: 239.271	Negative charged surface: 341.398	Volume: 299.875
Hydrophobic surface: 444.105	Hydrophilic surface: 136.565

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

MMs03775024
PUBCHEM-ZINC06505916