MMsINC Database Search


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MMsINC code: MMs00651437

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.55 kcal/mol

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

Topological Properties
Globularity: 0.0879289	Sterimol/B1: 3.12146	Sterimol/B2: 3.24636	Sterimol/B3: 4.83202
Sterimol/B4: 6.90727	Sterimol/L: 14.281

Surface and Volume Properties
Accessible surface: 535.89	Positive charged surface: 311.387	Negative charged surface: 224.503	Volume: 282.625
Hydrophobic surface: 450.841	Hydrophilic surface: 85.049

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.