MMsINC Database Search


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MMsINC code: MMs01303616

Type: Ionized
Formula: C₁₆H₇Cl₃NO₂-

SMILES:

Clc1c(ccc(Cl)c1Cl)-c1nc2c(cccc2)c(c1)C(=O)[O-]

InChI:

InChI=1/C16H8Cl3NO2/c17-11-6-5-9(14(18)15(11)19)13-7-10(16(21)22)8-3-1-2-4-12(8)20-13/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)=70.845 kcal/mol

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

Topological Properties
Globularity: 0.0865413	Sterimol/B1: 3.6002	Sterimol/B2: 3.73462	Sterimol/B3: 4.34451
Sterimol/B4: 6.5421	Sterimol/L: 15.4291

Surface and Volume Properties
Accessible surface: 525.644	Positive charged surface: 170.587	Negative charged surface: 347.863	Volume: 282.375
Hydrophobic surface: 431.02	Hydrophilic surface: 94.624

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:

MMs01303615
ENAMINE-ZINC03198668