MMsINC Database Search


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MMsINC code: MMs02666716

Type: Neutral
Formula: C₁₇H₁₂ClNO₂

SMILES:

Clc1ccccc1-c1nc2c(cc(cc2)C)c(c1)C(O)=O

InChI:

InChI=1/C17H12ClNO2/c1-10-6-7-15-12(8-10)13(17(20)21)9-16(19-15)11-4-2-3-5-14(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)=75.8944 kcal/mol

Physical Properties
Molecular Weight: 297.741 g/mol	logS: -5.54621	SlogP: 4.56182	Reactive groups: 0

Topological Properties
Globularity: 0.0357239	Sterimol/B1: 2.83121	Sterimol/B2: 3.89256	Sterimol/B3: 3.93506
Sterimol/B4: 6.67996	Sterimol/L: 15.1231

Surface and Volume Properties
Accessible surface: 512.329	Positive charged surface: 254.786	Negative charged surface: 247.43	Volume: 269.5
Hydrophobic surface: 411.247	Hydrophilic surface: 101.082

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

MMs02666717
PUBCHEM-ZINC00374523