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MMsINC code: MMs02893685

Type: Neutral
Formula: C₁₇H₁₁Cl₂NO₂

SMILES:

Clc1cc(ccc1)-c1nc2c(cccc2Cl)c(C(O)=O)c1C

InChI:

InChI=1/C17H11Cl2NO2/c1-9-14(17(21)22)12-6-3-7-13(19)16(12)20-15(9)10-4-2-5-11(18)8-10/h2-8H,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6489 kcal/mol

Physical Properties
Molecular Weight: 332.186 g/mol	logS: -5.96705	SlogP: 5.21522	Reactive groups: 0

Topological Properties
Globularity: 0.0486202	Sterimol/B1: 3.12203	Sterimol/B2: 3.12393	Sterimol/B3: 3.27184
Sterimol/B4: 8.29427	Sterimol/L: 14.1959

Surface and Volume Properties
Accessible surface: 522.837	Positive charged surface: 205.913	Negative charged surface: 309.892	Volume: 285.25
Hydrophobic surface: 428.083	Hydrophilic surface: 94.754

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02893686
PUBCHEM-ZINC02526100