MMsINC Database Search


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MMsINC code: MMs02331776

Type: Ionized
Formula: C₁₇H₁₀Cl₂NO₂-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3083 kcal/mol

Physical Properties
Molecular Weight: 331.178 g/mol	logS: -6.2275	SlogP: 3.88052	Reactive groups: 0

Topological Properties
Globularity: 0.0711207	Sterimol/B1: 2.86101	Sterimol/B2: 2.94785	Sterimol/B3: 3.73112
Sterimol/B4: 8.10435	Sterimol/L: 15.4197

Surface and Volume Properties
Accessible surface: 528.498	Positive charged surface: 186.017	Negative charged surface: 336.054	Volume: 284.75
Hydrophobic surface: 441.563	Hydrophilic surface: 86.935

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02331775
NCID-ZINC01702437