MMsINC Database Search


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MMsINC code: MMs02114175

Type: Ionized
Formula: C₁₇H₁₀Cl₂NO₂-

SMILES:

Clc1cc(ccc1)-c1nc2c(cc(Cl)cc2)c(C(=O)[O-])c1C

InChI:

InChI=1/C17H11Cl2NO2/c1-9-15(17(21)22)13-8-12(19)5-6-14(13)20-16(9)10-3-2-4-11(18)7-10/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)=67.9815 kcal/mol

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

Topological Properties
Globularity: 0.0700248	Sterimol/B1: 2.83749	Sterimol/B2: 3.52505	Sterimol/B3: 3.82096
Sterimol/B4: 7.15783	Sterimol/L: 15.4158

Surface and Volume Properties
Accessible surface: 527.41	Positive charged surface: 187.379	Negative charged surface: 333.764	Volume: 285.75
Hydrophobic surface: 438.891	Hydrophilic surface: 88.519

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:

MMs02114174
KEYORGANICS-ZINC03883718