MMsINC Database Search


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MMsINC code: MMs02340252

Type: Neutral
Formula: C₁₄H₁₈INO₄

SMILES:

Ic1cc(cc(C)c1O)CC(NC(=O)C)C(OCC)=O

InChI:

InChI=1/C14H18INO4/c1-4-20-14(19)12(16-9(3)17)7-10-5-8(2)13(18)11(15)6-10/h5-6,12,18H,4,7H2,1-3H3,(H,16,17)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8684 kcal/mol

Physical Properties
Molecular Weight: 391.205 g/mol	logS: -3.12526	SlogP: 1.91549	Reactive groups: 0

Topological Properties
Globularity: 0.0510763	Sterimol/B1: 2.9705	Sterimol/B2: 3.50488	Sterimol/B3: 5.38105
Sterimol/B4: 7.31963	Sterimol/L: 14.9278

Surface and Volume Properties
Accessible surface: 551.711	Positive charged surface: 311.168	Negative charged surface: 240.543	Volume: 291.125
Hydrophobic surface: 429.798	Hydrophilic surface: 121.913

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.