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MMsINC code: MMs00780128

Type: Ionized
Formula: C₁₆H₁₅ClNO₄-

SMILES:

ClC=1CC(C(=O)Nc2ccc(cc2)C(=O)C)C(CC=1)C(=O)[O-]

InChI:

InChI=1/C16H16ClNO4/c1-9(19)10-2-5-12(6-3-10)18-15(20)14-8-11(17)4-7-13(14)16(21)22/h2-6,13-14H,7-8H2,1H3,(H,18,20)(H,21,22)/p-1/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.1604 kcal/mol

Physical Properties
Molecular Weight: 320.752 g/mol	logS: -2.91782	SlogP: 1.8354	Reactive groups: 0

Topological Properties
Globularity: 0.0256949	Sterimol/B1: 2.78696	Sterimol/B2: 3.18324	Sterimol/B3: 4.02674
Sterimol/B4: 5.53694	Sterimol/L: 16.8384

Surface and Volume Properties
Accessible surface: 535.173	Positive charged surface: 264.217	Negative charged surface: 270.955	Volume: 284.375
Hydrophobic surface: 389.735	Hydrophilic surface: 145.438

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00780127
CHEMBRIDGE-ZINC04724641