MMsINC Database Search


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MMsINC code: MMs02844421

Type: Neutral
Formula: C₉H₈INO₃

SMILES:

Ic1ccc(cc1)C(=O)NCC(O)=O

InChI:

InChI=1/C9H8INO3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8553 kcal/mol

Physical Properties
Molecular Weight: 305.071 g/mol	logS: -2.51837	SlogP: 1.1056	Reactive groups: 0

Topological Properties
Globularity: 0.00754743	Sterimol/B1: 2.37387	Sterimol/B2: 2.37623	Sterimol/B3: 2.60233
Sterimol/B4: 5.29411	Sterimol/L: 14.8874

Surface and Volume Properties
Accessible surface: 418.517	Positive charged surface: 179.174	Negative charged surface: 239.343	Volume: 197.75
Hydrophobic surface: 272.158	Hydrophilic surface: 146.359

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

MMs02844422
PUBCHEM-ZINC02002621