MMsINC Database Search


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MMsINC code: MMs00591334

Type: Neutral
Formula: C₁₄H₁₁IO₂

SMILES:

Ic1ccc(OCC(=O)c2ccccc2)cc1

InChI:

InChI=1/C14H11IO2/c15-12-6-8-13(9-7-12)17-10-14(16)11-4-2-1-3-5-11/h1-9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.338 kcal/mol

Physical Properties
Molecular Weight: 338.144 g/mol	logS: -4.52603	SlogP: 3.5529	Reactive groups: 0

Topological Properties
Globularity: 0.00406158	Sterimol/B1: 2.37382	Sterimol/B2: 2.37627	Sterimol/B3: 3.32335
Sterimol/B4: 4.87231	Sterimol/L: 16.5975

Surface and Volume Properties
Accessible surface: 493.596	Positive charged surface: 205.806	Negative charged surface: 287.79	Volume: 244.625
Hydrophobic surface: 450.26	Hydrophilic surface: 43.336

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.