MMsINC Database Search


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MMsINC code: MMs01935562

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₃

SMILES:

Clc1cc2cc([nH]c2cc1)C(=O)N1CC(CCC1)C(OCC)=O

InChI:

InChI=1/C17H19ClN2O3/c1-2-23-17(22)11-4-3-7-20(10-11)16(21)15-9-12-8-13(18)5-6-14(12)19-15/h5-6,8-9,11,19H,2-4,7,10H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7596 kcal/mol

Physical Properties
Molecular Weight: 334.803 g/mol	logS: -3.64637	SlogP: 3.2366	Reactive groups: 0

Topological Properties
Globularity: 0.0317237	Sterimol/B1: 2.27051	Sterimol/B2: 2.87931	Sterimol/B3: 3.47318
Sterimol/B4: 6.60074	Sterimol/L: 19.2762

Surface and Volume Properties
Accessible surface: 589.561	Positive charged surface: 343.155	Negative charged surface: 240.745	Volume: 305
Hydrophobic surface: 483.828	Hydrophilic surface: 105.733

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.