MMsINC Database Search


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MMsINC code: MMs00651438

Type: Neutral
Formula: C₁₄H₁₈INO₃

SMILES:

Ic1ccccc1C(=O)NC(CC(C)C)C(OC)=O

InChI:

InChI=1/C14H18INO3/c1-9(2)8-12(14(18)19-3)16-13(17)10-6-4-5-7-11(10)15/h4-7,9,12H,8H2,1-3H3,(H,16,17)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5467 kcal/mol

Physical Properties
Molecular Weight: 375.206 g/mol	logS: -4.49012	SlogP: 2.6087	Reactive groups: 0

Topological Properties
Globularity: 0.116349	Sterimol/B1: 2.86272	Sterimol/B2: 3.404	Sterimol/B3: 4.9284
Sterimol/B4: 7.53135	Sterimol/L: 14.4223

Surface and Volume Properties
Accessible surface: 524.443	Positive charged surface: 307.229	Negative charged surface: 217.213	Volume: 280.5
Hydrophobic surface: 439.668	Hydrophilic surface: 84.775

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.