MMsINC Database Search


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MMsINC code: MMs02331775

Type: Neutral
Formula: C₁₇H₁₁Cl₂NO₂

SMILES:

Clc1ccc(cc1)-c1nc2c(ccc(Cl)c2)c(C(O)=O)c1C

InChI:

InChI=1/C17H11Cl2NO2/c1-9-15(17(21)22)13-7-6-12(19)8-14(13)20-16(9)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)=78.9946 kcal/mol

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

Topological Properties
Globularity: 0.0445858	Sterimol/B1: 2.93855	Sterimol/B2: 3.22976	Sterimol/B3: 3.23325
Sterimol/B4: 8.03488	Sterimol/L: 15.4223

Surface and Volume Properties
Accessible surface: 527.188	Positive charged surface: 202.757	Negative charged surface: 317.398	Volume: 285.625
Hydrophobic surface: 429.071	Hydrophilic surface: 98.117

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02331776
NCID-ZINC01702437