MMsINC Database Search


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MMsINC code: MMs02861201

Type: Neutral
Formula: C₈H₆INO₅

SMILES:

Ic1cc(cc([N+](=O)[O-])c1O)CC(O)=O

InChI:

InChI=1/C8H6INO5/c9-5-1-4(3-7(11)12)2-6(8(5)13)10(14)15/h1-2,13H,3H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2268 kcal/mol

Physical Properties
Molecular Weight: 323.042 g/mol	logS: -2.83555	SlogP: 1.53207	Reactive groups: 0

Topological Properties
Globularity: 0.0917146	Sterimol/B1: 2.44227	Sterimol/B2: 3.71168	Sterimol/B3: 3.90368
Sterimol/B4: 6.8795	Sterimol/L: 11.4101

Surface and Volume Properties
Accessible surface: 406.396	Positive charged surface: 160.673	Negative charged surface: 245.723	Volume: 192.125
Hydrophobic surface: 200.84	Hydrophilic surface: 205.556

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02861202
PUBCHEM-ZINC02035965