MMsINC Database Search


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MMsINC code: MMs01046726

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₃

SMILES:

Clc1cc2N(CC(Oc2cc1)C)C(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C17H17ClN2O3/c1-11-10-20(15-9-12(18)3-8-16(15)23-11)17(21)19-13-4-6-14(22-2)7-5-13/h3-9,11H,10H2,1-2H3,(H,19,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7033 kcal/mol

Physical Properties
Molecular Weight: 332.787 g/mol	logS: -4.45716	SlogP: 4.168	Reactive groups: 0

Topological Properties
Globularity: 0.0387578	Sterimol/B1: 2.24172	Sterimol/B2: 2.54284	Sterimol/B3: 3.67074
Sterimol/B4: 9.88	Sterimol/L: 16.2867

Surface and Volume Properties
Accessible surface: 571.091	Positive charged surface: 344.576	Negative charged surface: 226.515	Volume: 301.375
Hydrophobic surface: 503.816	Hydrophilic surface: 67.275

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.