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CHEMBLOCK-ZINC01440335

MMsINC code: MMs00526381

Type: Ionized
Formula: C₈H₆IO₂-

SMILES:

Ic1ccc(cc1C)C(=O)[O-]

InChI:

InChI=1/C8H7IO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,1H3,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1553 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 261.038 g/mol	logS: -2.76672	SlogP: 0.96312	Reactive groups: 0

Topological Properties
Globularity: 0.0214376	Sterimol/B1: 2.38123	Sterimol/B2: 2.3816	Sterimol/B3: 3.04832
Sterimol/B4: 5.7274	Sterimol/L: 10.7317

Surface and Volume Properties
Accessible surface: 346.651	Positive charged surface: 119.038	Negative charged surface: 227.613	Volume: 164.5
Hydrophobic surface: 257.672	Hydrophilic surface: 88.979

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

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Parent related molecule:

MMs00526380
CHEMBLOCK-ZINC01440335