MMsINC Database Search


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MMsINC code: MMs03070267

Type: Ionized
Formula: C₁₇H₁₃ClNO₂-

SMILES:

Clc1ccccc1-c1[nH]c2c(cc(cc2)C)c1CC(=O)[O-]

InChI:

InChI=1/C17H14ClNO2/c1-10-6-7-15-12(8-10)13(9-16(20)21)17(19-15)11-4-2-3-5-14(11)18/h2-8,19H,9H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.378 kcal/mol

Physical Properties
Molecular Weight: 298.749 g/mol	logS: -5.56949	SlogP: 3.08909	Reactive groups: 0

Topological Properties
Globularity: 0.0577395	Sterimol/B1: 3.10385	Sterimol/B2: 3.70071	Sterimol/B3: 4.88084
Sterimol/B4: 5.16925	Sterimol/L: 15.0831

Surface and Volume Properties
Accessible surface: 509.991	Positive charged surface: 239.266	Negative charged surface: 265.547	Volume: 276.375
Hydrophobic surface: 420.267	Hydrophilic surface: 89.724

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	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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Parent related molecule:

MMs03070266
PUBCHEM-ZINC03752519