MMsINC Database Search


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MMsINC code: MMs00281592

Type: Neutral
Formula: C₁₄H₁₅ClN₂O₂

SMILES:

Clc1ccc(N2CC(CC2=O)C(=O)NCC=C)cc1

InChI:

InChI=1/C14H15ClN2O2/c1-2-7-16-14(19)10-8-13(18)17(9-10)12-5-3-11(15)4-6-12/h2-6,10H,1,7-9H2,(H,16,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5978 kcal/mol

Physical Properties
Molecular Weight: 278.739 g/mol	logS: -2.67131	SlogP: 1.9951	Reactive groups: 0

Topological Properties
Globularity: 0.0198623	Sterimol/B1: 2.74707	Sterimol/B2: 3.46923	Sterimol/B3: 3.7423
Sterimol/B4: 4.61609	Sterimol/L: 18.3811

Surface and Volume Properties
Accessible surface: 516.421	Positive charged surface: 277.871	Negative charged surface: 238.55	Volume: 259.625
Hydrophobic surface: 376.662	Hydrophilic surface: 139.759

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.