MMsINC Database Search


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MMsINC code: MMs02348626

Type: Neutral
Formula: C₁₇H₁₂ClNO₂

SMILES:

Clc1ccccc1-c1nc2c(cccc2)c(C(O)=O)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.263 kcal/mol

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

Topological Properties
Globularity: 0.0615387	Sterimol/B1: 3.19122	Sterimol/B2: 3.46038	Sterimol/B3: 3.46086
Sterimol/B4: 7.11021	Sterimol/L: 14.2047

Surface and Volume Properties
Accessible surface: 494.722	Positive charged surface: 228.72	Negative charged surface: 258.285	Volume: 268
Hydrophobic surface: 399.906	Hydrophilic surface: 94.816

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

MMs02348627
NCID-ZINC01724666