MMsINC Database Search


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MMsINC code: MMs00629903

Type: Neutral
Formula: C₉H₁₀INO₃

SMILES:

Ic1cc(cc(OC)c1OC)C(=O)N

InChI:

InChI=1/C9H10INO3/c1-13-7-4-5(9(11)12)3-6(10)8(7)14-2/h3-4H,1-2H3,(H2,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0245 kcal/mol

Physical Properties
Molecular Weight: 307.087 g/mol	logS: -2.72928	SlogP: 1.4073	Reactive groups: 0

Topological Properties
Globularity: 0.0421774	Sterimol/B1: 2.12	Sterimol/B2: 2.70758	Sterimol/B3: 2.95475
Sterimol/B4: 8.97503	Sterimol/L: 11.7859

Surface and Volume Properties
Accessible surface: 419.726	Positive charged surface: 253.298	Negative charged surface: 166.428	Volume: 203.875
Hydrophobic surface: 302.307	Hydrophilic surface: 117.419

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.