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MMsINC code: MMs03791220

Type: Neutral
Formula: C₁₈H₁₁Cl₂NO₃

SMILES:

Clc1cc(Cl)c2c(nc(cc2)\C=C\c2ccc(cc2)C(O)=O)c1O

InChI:

InChI=1/C18H11Cl2NO3/c19-14-9-15(20)17(22)16-13(14)8-7-12(21-16)6-3-10-1-4-11(5-2-10)18(23)24/h1-9,22H,(H,23,24)/b6-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3718 kcal/mol

Physical Properties
Molecular Weight: 360.196 g/mol	logS: -5.44965	SlogP: 5.1158	Reactive groups: 0

Topological Properties
Globularity: 0.000972293	Sterimol/B1: 2.13088	Sterimol/B2: 2.17547	Sterimol/B3: 3.64224
Sterimol/B4: 6.02439	Sterimol/L: 18.1336

Surface and Volume Properties
Accessible surface: 575.82	Positive charged surface: 239.915	Negative charged surface: 330.37	Volume: 304.875
Hydrophobic surface: 422.027	Hydrophilic surface: 153.793

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03791221
PUBCHEM-ZINC06548076