MMsINC Database Search


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MMsINC code: MMs00514235

Type: Neutral
Formula: C₁₅H₁₉ClN₂O₂

SMILES:

Clc1ccc(cc1)C(=O)NC(C(=O)N1CCCCC1)C

InChI:

InChI=1/C15H19ClN2O2/c1-11(15(20)18-9-3-2-4-10-18)17-14(19)12-5-7-13(16)8-6-12/h5-8,11H,2-4,9-10H2,1H3,(H,17,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2892 kcal/mol

Physical Properties
Molecular Weight: 294.782 g/mol	logS: -3.41324	SlogP: 2.4708	Reactive groups: 0

Topological Properties
Globularity: 0.0506571	Sterimol/B1: 2.25959	Sterimol/B2: 2.62861	Sterimol/B3: 5.03919
Sterimol/B4: 5.06279	Sterimol/L: 17.4217

Surface and Volume Properties
Accessible surface: 525.286	Positive charged surface: 305.756	Negative charged surface: 219.529	Volume: 277
Hydrophobic surface: 442.053	Hydrophilic surface: 83.233

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.