MMsINC Database Search


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MMsINC code: MMs01758241

Type: Neutral
Formula: C₁₇H₁₆INO₃

SMILES:

Ic1ccccc1NC(=O)CC(Cc1ccccc1)C(O)=O

InChI:

InChI=1/C17H16INO3/c18-14-8-4-5-9-15(14)19-16(20)11-13(17(21)22)10-12-6-2-1-3-7-12/h1-9,13H,10-11H2,(H,19,20)(H,21,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6308 kcal/mol

Physical Properties
Molecular Weight: 409.223 g/mol	logS: -4.0421	SlogP: 3.56327	Reactive groups: 0

Topological Properties
Globularity: 0.0757373	Sterimol/B1: 3.34021	Sterimol/B2: 3.88905	Sterimol/B3: 4.0881
Sterimol/B4: 6.4334	Sterimol/L: 16.693

Surface and Volume Properties
Accessible surface: 564.711	Positive charged surface: 289.717	Negative charged surface: 274.994	Volume: 306.125
Hydrophobic surface: 483.713	Hydrophilic surface: 80.998

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01758242
IBS-ZINC00864891