MMsINC Database Search


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MMsINC code: MMs02239471

Type: Ionized
Formula: C₁₆H₁₂ClINO₃-

SMILES:

Ic1ccc(cc1)CC(NC(=O)c1ccc(Cl)cc1)C(=O)[O-]

InChI:

InChI=1/C16H13ClINO3/c17-12-5-3-11(4-6-12)15(20)19-14(16(21)22)9-10-1-7-13(18)8-2-10/h1-8,14H,9H2,(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)=63.1092 kcal/mol

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

Topological Properties
Globularity: 0.16518	Sterimol/B1: 2.26238	Sterimol/B2: 5.19485	Sterimol/B3: 6.23145
Sterimol/B4: 6.88042	Sterimol/L: 14.0439

Surface and Volume Properties
Accessible surface: 563.417	Positive charged surface: 204.647	Negative charged surface: 358.77	Volume: 305.75
Hydrophobic surface: 454.457	Hydrophilic surface: 108.96

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:

MMs02239470
NCID-ZINC01582394