MMsINC Database Search


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MMsINC code: MMs01303615

Type: Neutral
Formula: C₁₆H₈Cl₃NO₂

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4711 kcal/mol

Physical Properties
Molecular Weight: 352.604 g/mol	logS: -6.54087	SlogP: 5.5602	Reactive groups: 0

Topological Properties
Globularity: 0.04457	Sterimol/B1: 2.78479	Sterimol/B2: 3.631	Sterimol/B3: 3.8859
Sterimol/B4: 6.96679	Sterimol/L: 15.3989

Surface and Volume Properties
Accessible surface: 521.76	Positive charged surface: 193.877	Negative charged surface: 318.126	Volume: 283.25
Hydrophobic surface: 421.474	Hydrophilic surface: 100.286

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

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Ions/Tautomers related molecules

MMs01303616
ENAMINE-ZINC03198668