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MAYBRIDGE-ZINC00134028

MMsINC code: MMs02137928

Type: Ionized
Formula: C₈H₆IO₂-

SMILES:

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

InChI:

InChI=1/C8H7IO2/c1-5-2-3-7(9)6(4-5)8(10)11/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)=32.3259 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 261.038 g/mol	logS: -3.08017	SlogP: 0.96312	Reactive groups: 0

Topological Properties
Globularity: 0.0483024	Sterimol/B1: 2.79907	Sterimol/B2: 2.80622	Sterimol/B3: 3.32619
Sterimol/B4: 5.06676	Sterimol/L: 10.4232

Surface and Volume Properties
Accessible surface: 353.77	Positive charged surface: 122.262	Negative charged surface: 231.507	Volume: 163.75
Hydrophobic surface: 274.629	Hydrophilic surface: 79.141

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:

MMs02137927
MAYBRIDGE-ZINC00134028