MMsINC Database Search


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MMsINC code: MMs00794273

Type: Neutral
Formula: C₁₆H₁₅IN₂O₃

SMILES:

Ic1ccc(cc1)/C(=N/OC(=O)C(Oc1ccccc1)C)/N

InChI:

InChI=1/C16H15IN2O3/c1-11(21-14-5-3-2-4-6-14)16(20)22-19-15(18)12-7-9-13(17)10-8-12/h2-11H,1H3,(H2,18,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.595 kcal/mol

Physical Properties
Molecular Weight: 410.211 g/mol	logS: -5.32378	SlogP: 2.9222	Reactive groups: 0

Topological Properties
Globularity: 0.0267325	Sterimol/B1: 2.39505	Sterimol/B2: 2.90456	Sterimol/B3: 4.54298
Sterimol/B4: 5.50997	Sterimol/L: 19.9859

Surface and Volume Properties
Accessible surface: 598.29	Positive charged surface: 285.107	Negative charged surface: 313.184	Volume: 305.75
Hydrophobic surface: 469.085	Hydrophilic surface: 129.205

Pharmacophoric Properties
Hydrogen bond donors: 1	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.