MMsINC Database Search


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MMsINC code: MMs03071709

Type: Ionized
Formula: C₁₆H₇Cl₃NO₂-

SMILES:

Clc1cc(Cl)ccc1-c1nc2c(cc(Cl)cc2)c(c1)C(=O)[O-]

InChI:

InChI=1/C16H8Cl3NO2/c17-8-2-4-14-11(5-8)12(16(21)22)7-15(20-14)10-3-1-9(18)6-13(10)19/h1-7H,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3618 kcal/mol

Physical Properties
Molecular Weight: 351.596 g/mol	logS: -6.80132	SlogP: 4.2255	Reactive groups: 0

Topological Properties
Globularity: 0.0761683	Sterimol/B1: 2.33949	Sterimol/B2: 4.75801	Sterimol/B3: 5.35454
Sterimol/B4: 5.63584	Sterimol/L: 16.6472

Surface and Volume Properties
Accessible surface: 529.409	Positive charged surface: 152.723	Negative charged surface: 369.655	Volume: 282.875
Hydrophobic surface: 436.719	Hydrophilic surface: 92.69

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:

MMs03071708
PUBCHEM-ZINC03757150