MMsINC Database Search


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MMsINC code: MMs03644048

Type: Neutral
Formula: C₁₄H₉ClINO₃

SMILES:

Ic1ccc(NC(=O)c2ccccc2Cl)cc1C(O)=O

InChI:

InChI=1/C14H9ClINO3/c15-11-4-2-1-3-9(11)13(18)17-8-5-6-12(16)10(7-8)14(19)20/h1-7H,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1337 kcal/mol

Physical Properties
Molecular Weight: 401.587 g/mol	logS: -5.05008	SlogP: 3.8951	Reactive groups: 0

Topological Properties
Globularity: 0.0225245	Sterimol/B1: 2.097	Sterimol/B2: 3.46516	Sterimol/B3: 3.86723
Sterimol/B4: 5.84308	Sterimol/L: 16.1219

Surface and Volume Properties
Accessible surface: 511.485	Positive charged surface: 211.769	Negative charged surface: 299.716	Volume: 270.875
Hydrophobic surface: 403.244	Hydrophilic surface: 108.241

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03644049
PUBCHEM-ZINC06258514