MMsINC Database Search


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MMsINC code: MMs02298351

Type: Neutral
Formula: C₈H₆INO₄

SMILES:

Ic1cc([N+](=O)[O-])ccc1C(OC)=O

InChI:

InChI=1/C8H6INO4/c1-14-8(11)6-3-2-5(10(12)13)4-7(6)9/h2-4H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3431 kcal/mol

Physical Properties
Molecular Weight: 307.043 g/mol	logS: -3.54836	SlogP: 1.986	Reactive groups: 0

Topological Properties
Globularity: 0.00942811	Sterimol/B1: 2.37393	Sterimol/B2: 2.37606	Sterimol/B3: 3.32169
Sterimol/B4: 6.02002	Sterimol/L: 12.5036

Surface and Volume Properties
Accessible surface: 401.346	Positive charged surface: 174.421	Negative charged surface: 226.925	Volume: 185.25
Hydrophobic surface: 290.607	Hydrophilic surface: 110.739

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.