MMsINC Database Search


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MMsINC code: MMs02913777

Type: Neutral
Formula: C₁₅H₁₅ClN₂O₂

SMILES:

Clc1cc(OC(C(=O)Nc2nccc(c2)C)C)ccc1

InChI:

InChI=1/C15H15ClN2O2/c1-10-6-7-17-14(8-10)18-15(19)11(2)20-13-5-3-4-12(16)9-13/h3-9,11H,1-2H3,(H,17,18,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.399 kcal/mol

Physical Properties
Molecular Weight: 290.75 g/mol	logS: -4.02023	SlogP: 3.44942	Reactive groups: 0

Topological Properties
Globularity: 0.0337029	Sterimol/B1: 3.03832	Sterimol/B2: 3.74139	Sterimol/B3: 4.20912
Sterimol/B4: 5.59793	Sterimol/L: 16.9392

Surface and Volume Properties
Accessible surface: 535.297	Positive charged surface: 296.087	Negative charged surface: 239.21	Volume: 272.125
Hydrophobic surface: 455.083	Hydrophilic surface: 80.214

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