MMsINC Database Search


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MMsINC code: MMs02726994

Type: Neutral
Formula: C₁₅H₁₁IO₄

SMILES:

Ic1ccccc1C(Oc1ccccc1C(OC)=O)=O

InChI:

InChI=1/C15H11IO4/c1-19-14(17)11-7-3-5-9-13(11)20-15(18)10-6-2-4-8-12(10)16/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6872 kcal/mol

Physical Properties
Molecular Weight: 382.153 g/mol	logS: -4.87219	SlogP: 3.297	Reactive groups: 0

Topological Properties
Globularity: 0.113804	Sterimol/B1: 2.24645	Sterimol/B2: 3.88339	Sterimol/B3: 5.45361
Sterimol/B4: 8.77245	Sterimol/L: 14.0316

Surface and Volume Properties
Accessible surface: 523.32	Positive charged surface: 279.29	Negative charged surface: 244.031	Volume: 270.75
Hydrophobic surface: 487.567	Hydrophilic surface: 35.753

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.