MMsINC Database Search


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MMsINC code: MMs01046592

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₂

SMILES:

Clc1cc(NC(=O)N2CC(Oc3c2cccc3)C)ccc1

InChI:

InChI=1/C16H15ClN2O2/c1-11-10-19(14-7-2-3-8-15(14)21-11)16(20)18-13-6-4-5-12(17)9-13/h2-9,11H,10H2,1H3,(H,18,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0928 kcal/mol

Physical Properties
Molecular Weight: 302.761 g/mol	logS: -4.40678	SlogP: 4.1594	Reactive groups: 0

Topological Properties
Globularity: 0.0457594	Sterimol/B1: 2.15017	Sterimol/B2: 3.35753	Sterimol/B3: 3.39575
Sterimol/B4: 8.8586	Sterimol/L: 14.6184

Surface and Volume Properties
Accessible surface: 530.284	Positive charged surface: 288.911	Negative charged surface: 241.373	Volume: 274.875
Hydrophobic surface: 473.614	Hydrophilic surface: 56.67

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