MMsINC Database Search


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MMsINC code: MMs03193351

Type: Ionized
Formula: C₁₇H₁₅ClNO₃-

SMILES:

Clc1cc(C(=O)[O-])c(NC(=O)C(CC)c2ccccc2)cc1

InChI:

InChI=1/C17H16ClNO3/c1-2-13(11-6-4-3-5-7-11)16(20)19-15-9-8-12(18)10-14(15)17(21)22/h3-10,13H,2H2,1H3,(H,19,20)(H,21,22)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6067 kcal/mol

Physical Properties
Molecular Weight: 316.764 g/mol	logS: -5.09747	SlogP: 2.8358	Reactive groups: 0

Topological Properties
Globularity: 0.173899	Sterimol/B1: 2.23306	Sterimol/B2: 2.91046	Sterimol/B3: 5.24291
Sterimol/B4: 7.03134	Sterimol/L: 15.3073

Surface and Volume Properties
Accessible surface: 548.553	Positive charged surface: 257.356	Negative charged surface: 291.197	Volume: 292.5
Hydrophobic surface: 434.505	Hydrophilic surface: 114.048

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

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:

MMs03193350
PUBCHEM-ZINC05049177