MMsINC Database Search


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MMsINC code: MMs00114132

Type: Neutral
Formula: C₁₅H₁₇ClN₂O₂

SMILES:

Clc1ccc(OCC(O)CNc2nccc(c2)C)cc1

InChI:

InChI=1/C15H17ClN2O2/c1-11-6-7-17-15(8-11)18-9-13(19)10-20-14-4-2-12(16)3-5-14/h2-8,13,19H,9-10H2,1H3,(H,17,18)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9641 kcal/mol

Physical Properties
Molecular Weight: 292.766 g/mol	logS: -3.08485	SlogP: 2.89522	Reactive groups: 0

Topological Properties
Globularity: 0.0157267	Sterimol/B1: 2.03026	Sterimol/B2: 2.48104	Sterimol/B3: 3.20843
Sterimol/B4: 6.31775	Sterimol/L: 18.2348

Surface and Volume Properties
Accessible surface: 560.241	Positive charged surface: 330.359	Negative charged surface: 229.882	Volume: 276.875
Hydrophobic surface: 467.021	Hydrophilic surface: 93.22

Pharmacophoric Properties
Hydrogen bond donors: 2	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.