MMsINC Database Search


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MMsINC code: MMs02893617

Type: Neutral
Formula: C₁₇H₁₁Cl₂NO₂

SMILES:

Clc1ccc2c(nc(cc2C(O)=O)-c2cc(Cl)ccc2)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7878 kcal/mol

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

Topological Properties
Globularity: 0.00502389	Sterimol/B1: 2.09795	Sterimol/B2: 2.12472	Sterimol/B3: 2.51192
Sterimol/B4: 9.54672	Sterimol/L: 14.5584

Surface and Volume Properties
Accessible surface: 519.777	Positive charged surface: 210.755	Negative charged surface: 298.119	Volume: 284.625
Hydrophobic surface: 414.67	Hydrophilic surface: 105.107

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

MMs02893618
PUBCHEM-ZINC02526021