MMsINC Database Search


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MMsINC code: MMs02308001

Type: Neutral
Formula: C₁₇H₁₂ClNO₂

SMILES:

Clc1ccc2c(nc(cc2C(O)=O)-c2ccccc2)c1C

InChI:

InChI=1/C17H12ClNO2/c1-10-14(18)8-7-12-13(17(20)21)9-15(19-16(10)12)11-5-3-2-4-6-11/h2-9H,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5799 kcal/mol

Physical Properties
Molecular Weight: 297.741 g/mol	logS: -5.23276	SlogP: 4.56182	Reactive groups: 0

Topological Properties
Globularity: 0.00509807	Sterimol/B1: 2.09783	Sterimol/B2: 2.14017	Sterimol/B3: 2.51187
Sterimol/B4: 9.56514	Sterimol/L: 14.2409

Surface and Volume Properties
Accessible surface: 498.084	Positive charged surface: 234.266	Negative charged surface: 252.915	Volume: 268.875
Hydrophobic surface: 392.511	Hydrophilic surface: 105.573

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

MMs02308002
NCID-ZINC01671896