MMsINC Database Search


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MMsINC code: MMs00652721

Type: Neutral
Formula: C₁₅H₁₅ClINO₂

SMILES:

Ic1cc(cc(OC)c1OC)CNc1cc(Cl)ccc1

InChI:

InChI=1/C15H15ClINO2/c1-19-14-7-10(6-13(17)15(14)20-2)9-18-12-5-3-4-11(16)8-12/h3-8,18H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3756 kcal/mol

Physical Properties
Molecular Weight: 403.647 g/mol	logS: -4.77581	SlogP: 4.8403	Reactive groups: 0

Topological Properties
Globularity: 0.0756369	Sterimol/B1: 2.30438	Sterimol/B2: 3.83334	Sterimol/B3: 4.79273
Sterimol/B4: 8.99425	Sterimol/L: 16.3869

Surface and Volume Properties
Accessible surface: 570.632	Positive charged surface: 309.268	Negative charged surface: 261.363	Volume: 296.875
Hydrophobic surface: 538.481	Hydrophilic surface: 32.151

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