MMsINC Database Search


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MMsINC code: MMs00679548

Type: Neutral
Formula: C₁₆H₁₅IO₃

SMILES:

Ic1cc(cc(OC)c1OCc1ccc(cc1)C)C=O

InChI:

InChI=1/C16H15IO3/c1-11-3-5-12(6-4-11)10-20-16-14(17)7-13(9-18)8-15(16)19-2/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9214 kcal/mol

Physical Properties
Molecular Weight: 382.197 g/mol	logS: -4.72509	SlogP: 4.26612	Reactive groups: 1

Topological Properties
Globularity: 0.0189872	Sterimol/B1: 2.43051	Sterimol/B2: 3.28409	Sterimol/B3: 5.20114
Sterimol/B4: 6.02544	Sterimol/L: 16.2376

Surface and Volume Properties
Accessible surface: 544.729	Positive charged surface: 307.445	Negative charged surface: 237.284	Volume: 288.875
Hydrophobic surface: 466.704	Hydrophilic surface: 78.025

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