MMsINC Database Search


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MMsINC code: MMs02055324

Type: Neutral
Formula: C₁₄H₁₅ClN₂O₂

SMILES:

Clc1ccc(N2CC(NC(=O)C3CC3)CC2=O)cc1

InChI:

InChI=1/C14H15ClN2O2/c15-10-3-5-12(6-4-10)17-8-11(7-13(17)18)16-14(19)9-1-2-9/h3-6,9,11H,1-2,7-8H2,(H,16,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2893 kcal/mol

Physical Properties
Molecular Weight: 278.739 g/mol	logS: -2.72746	SlogP: 1.9715	Reactive groups: 0

Topological Properties
Globularity: 0.0955747	Sterimol/B1: 2.57903	Sterimol/B2: 3.9393	Sterimol/B3: 4.66984
Sterimol/B4: 4.81818	Sterimol/L: 16.0455

Surface and Volume Properties
Accessible surface: 507.991	Positive charged surface: 275.287	Negative charged surface: 232.704	Volume: 257.125
Hydrophobic surface: 393.206	Hydrophilic surface: 114.785

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.