MMsINC Database Search


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MMsINC code: MMs03382341

Type: Neutral
Formula: C₁₄H₁₁IO₂

SMILES:

Ic1cc(cc(C=O)c1O)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8447 kcal/mol

Physical Properties
Molecular Weight: 338.144 g/mol	logS: -4.13694	SlogP: 3.40007	Reactive groups: 1

Topological Properties
Globularity: 0.125373	Sterimol/B1: 2.18058	Sterimol/B2: 4.12356	Sterimol/B3: 4.91213
Sterimol/B4: 6.15812	Sterimol/L: 12.4716

Surface and Volume Properties
Accessible surface: 468.988	Positive charged surface: 230.662	Negative charged surface: 238.326	Volume: 244.125
Hydrophobic surface: 379.196	Hydrophilic surface: 89.792

Pharmacophoric Properties
Hydrogen bond donors: 1	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.