MMsINC Database Search


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MMsINC code: MMs00043417

Type: Neutral
Formula: C₈H₅IO₄

SMILES:

Ic1cccc(C(O)=O)c1C(O)=O

InChI:

InChI=1/C8H5IO4/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3H,(H,10,11)(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5767 kcal/mol

Physical Properties
Molecular Weight: 292.028 g/mol	logS: -2.3152	SlogP: 1.6876	Reactive groups: 0

Topological Properties
Globularity: 0.0481772	Sterimol/B1: 2.59612	Sterimol/B2: 3.13731	Sterimol/B3: 3.3713
Sterimol/B4: 6.65043	Sterimol/L: 9.12698

Surface and Volume Properties
Accessible surface: 365.595	Positive charged surface: 147.734	Negative charged surface: 217.861	Volume: 174.125
Hydrophobic surface: 207.071	Hydrophilic surface: 158.524

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs00043418
APOLLO-ZINC00134942