MMsINC Database Search


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MMsINC code: MMs02857512

Type: Ionized
Formula: C₈H₉INO₄-

SMILES:

IC=1C(=O)CC(N(CC(=O)[O-])C=1O)C

InChI:

InChI=1/C8H10INO4/c1-4-2-5(11)7(9)8(14)10(4)3-6(12)13/h4,14H,2-3H2,1H3,(H,12,13)/p-1/t4-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2216 kcal/mol

Physical Properties
Molecular Weight: 310.067 g/mol	logS: -2.54372	SlogP: -0.3294	Reactive groups: 1

Topological Properties
Globularity: 0.161936	Sterimol/B1: 2.50462	Sterimol/B2: 2.57961	Sterimol/B3: 3.8036
Sterimol/B4: 6.70239	Sterimol/L: 10.868

Surface and Volume Properties
Accessible surface: 388.948	Positive charged surface: 169.703	Negative charged surface: 219.245	Volume: 193.5
Hydrophobic surface: 224.744	Hydrophilic surface: 164.204

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02857508
PUBCHEM-ZINC02024081