MMsINC Database Search


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MMsINC code: MMs02332726

Type: Neutral
Formula: C₁₇H₁₁Cl₂NO₂

SMILES:

Clc1ccc2c(nc(cc2C(O)=O)-c2ccc(Cl)cc2)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7174 kcal/mol

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

Topological Properties
Globularity: 0.00497317	Sterimol/B1: 2.10029	Sterimol/B2: 2.14653	Sterimol/B3: 2.51209
Sterimol/B4: 9.57134	Sterimol/L: 15.4268

Surface and Volume Properties
Accessible surface: 523.36	Positive charged surface: 212.66	Negative charged surface: 299.797	Volume: 284.75
Hydrophobic surface: 418.254	Hydrophilic surface: 105.106

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

MMs02332727
NCID-ZINC01703726