MMsINC Database Search


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MMsINC code: MMs02877338

Type: Ionized
Formula: C₉H₆ClINO₃-

SMILES:

Ic1cc(C(=O)[O-])c(NC(=O)CCl)cc1

InChI:

InChI=1/C9H7ClINO3/c10-4-8(13)12-7-2-1-5(11)3-6(7)9(14)15/h1-3H,4H2,(H,12,13)(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.6611 kcal/mol

Physical Properties
Molecular Weight: 338.508 g/mol	logS: -3.57362	SlogP: 0.832	Reactive groups: 1

Topological Properties
Globularity: 0.0221107	Sterimol/B1: 2.36121	Sterimol/B2: 2.49479	Sterimol/B3: 3.51712
Sterimol/B4: 6.78181	Sterimol/L: 13.7932

Surface and Volume Properties
Accessible surface: 424.773	Positive charged surface: 125.818	Negative charged surface: 298.954	Volume: 207.375
Hydrophobic surface: 242.496	Hydrophilic surface: 182.277

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02877337
PUBCHEM-ZINC02154766