MMsINC Database Search


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MMsINC code: MMs03071346

Type: Neutral
Formula: C₁₆H₈ClF₂NO₂

SMILES:

Clc1c2nc(cc(c2ccc1)C(O)=O)-c1cc(F)c(F)cc1

InChI:

InChI=1/C16H8ClF2NO2/c17-11-3-1-2-9-10(16(21)22)7-14(20-15(9)11)8-4-5-12(18)13(19)6-8/h1-7H,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0218 kcal/mol

Physical Properties
Molecular Weight: 319.694 g/mol	logS: -5.66225	SlogP: 4.5316	Reactive groups: 0

Topological Properties
Globularity: 0.000104199	Sterimol/B1: 2.10518	Sterimol/B2: 2.11014	Sterimol/B3: 4.86254
Sterimol/B4: 6.98173	Sterimol/L: 14.4825

Surface and Volume Properties
Accessible surface: 493.455	Positive charged surface: 196.743	Negative charged surface: 285.641	Volume: 259.625
Hydrophobic surface: 386.217	Hydrophilic surface: 107.238

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03071347
PUBCHEM-ZINC03756690