MMsINC Database Search


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MMsINC code: MMs02875644

Type: Neutral
Formula: C₁₅H₁₁IO₃

SMILES:

Ic1ccc(cc1)-c1ccccc1CC(=O)C(O)=O

InChI:

InChI=1/C15H11IO3/c16-12-7-5-10(6-8-12)13-4-2-1-3-11(13)9-14(17)15(18)19/h1-8H,9H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9797 kcal/mol

Physical Properties
Molecular Weight: 366.154 g/mol	logS: -5.165	SlogP: 3.15437	Reactive groups: 0

Topological Properties
Globularity: 0.201322	Sterimol/B1: 3.41186	Sterimol/B2: 3.67529	Sterimol/B3: 4.2178
Sterimol/B4: 5.95326	Sterimol/L: 13.8213

Surface and Volume Properties
Accessible surface: 494.542	Positive charged surface: 214.28	Negative charged surface: 278.87	Volume: 261.125
Hydrophobic surface: 373.126	Hydrophilic surface: 121.416

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02875645
PUBCHEM-ZINC02136813