MMsINC Database Search


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MMsINC code: MMs00620037

Type: Neutral
Formula: C₉H₇IO₄

SMILES:

Ic1cc(ccc1OCC(O)=O)C=O

InChI:

InChI=1/C9H7IO4/c10-7-3-6(4-11)1-2-8(7)14-5-9(12)13/h1-4H,5H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2669 kcal/mol

Physical Properties
Molecular Weight: 306.055 g/mol	logS: -2.42873	SlogP: 1.5671	Reactive groups: 1

Topological Properties
Globularity: 0.00841633	Sterimol/B1: 2.37494	Sterimol/B2: 2.37517	Sterimol/B3: 2.51776
Sterimol/B4: 7.02092	Sterimol/L: 13.5856

Surface and Volume Properties
Accessible surface: 408.943	Positive charged surface: 191.277	Negative charged surface: 217.667	Volume: 192.375
Hydrophobic surface: 243.991	Hydrophilic surface: 164.952

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00620038
CHEMBRIDGE-ZINC00454330