MMsINC Database Search


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MMsINC code: MMs00734137

Type: Neutral
Formula: C₁₅H₁₂INO₃

SMILES:

Ic1cc(ccc1)C(=O)Nc1ccc(cc1)CC(O)=O

InChI:

InChI=1/C15H12INO3/c16-12-3-1-2-11(9-12)15(20)17-13-6-4-10(5-7-13)8-14(18)19/h1-7,9H,8H2,(H,17,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5419 kcal/mol

Physical Properties
Molecular Weight: 381.169 g/mol	logS: -4.37726	SlogP: 3.17057	Reactive groups: 0

Topological Properties
Globularity: 0.0261824	Sterimol/B1: 2.70323	Sterimol/B2: 2.84748	Sterimol/B3: 3.41412
Sterimol/B4: 6.61455	Sterimol/L: 17.0136

Surface and Volume Properties
Accessible surface: 533.99	Positive charged surface: 247.794	Negative charged surface: 286.196	Volume: 272.5
Hydrophobic surface: 403.515	Hydrophilic surface: 130.475

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

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

MMs00734138
CHEMBRIDGE-ZINC02881494