MMsINC Database Search


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MMsINC code: MMs02239475

Type: Ionized
Formula: C₁₆H₁₂ClINO₃-

SMILES:

Ic1ccc(cc1)CC(NC(=O)c1cc(Cl)ccc1)C(=O)[O-]

InChI:

InChI=1/C16H13ClINO3/c17-12-3-1-2-11(9-12)15(20)19-14(16(21)22)8-10-4-6-13(18)7-5-10/h1-7,9,14H,8H2,(H,19,20)(H,21,22)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7956 kcal/mol

Physical Properties
Molecular Weight: 428.633 g/mol	logS: -5.34248	SlogP: 2.03557	Reactive groups: 0

Topological Properties
Globularity: 0.188938	Sterimol/B1: 2.80002	Sterimol/B2: 5.80239	Sterimol/B3: 6.24076
Sterimol/B4: 6.92566	Sterimol/L: 12.6476

Surface and Volume Properties
Accessible surface: 558.245	Positive charged surface: 203.51	Negative charged surface: 354.735	Volume: 307.75
Hydrophobic surface: 449.135	Hydrophilic surface: 109.11

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

search links for this molecule:

Parent related molecule:

MMs02239474
NCID-ZINC01582396