MMsINC Database Search


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MMsINC code: MMs00194874

Type: Neutral
Formula: C₁₅H₁₃ClINO₂

SMILES:

Ic1cc(C(=O)Nc2ccc(OCC)cc2)c(Cl)cc1

InChI:

InChI=1/C15H13ClINO2/c1-2-20-12-6-4-11(5-7-12)18-15(19)13-9-10(17)3-8-14(13)16/h3-9H,2H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8411 kcal/mol

Physical Properties
Molecular Weight: 401.631 g/mol	logS: -5.45827	SlogP: 4.5956	Reactive groups: 0

Topological Properties
Globularity: 0.0160162	Sterimol/B1: 3.01795	Sterimol/B2: 3.25518	Sterimol/B3: 4.52824
Sterimol/B4: 5.42117	Sterimol/L: 17.1818

Surface and Volume Properties
Accessible surface: 559.469	Positive charged surface: 255.122	Negative charged surface: 304.348	Volume: 291.25
Hydrophobic surface: 499.808	Hydrophilic surface: 59.661

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.