MMsINC Database Search


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MMsINC code: MMs03729075

Type: Neutral
Formula: C₁₆H₁₉ClN₂O₃

SMILES:

Clc1ccc(cc1)C1NC(=O)N(CC)C2(O)C1C(=O)CCC2

InChI:

InChI=1/C16H19ClN2O3/c1-2-19-15(21)18-14(10-5-7-11(17)8-6-10)13-12(20)4-3-9-16(13,19)22/h5-8,13-14,22H,2-4,9H2,1H3,(H,18,21)/t13-,14+,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6359 kcal/mol

Physical Properties
Molecular Weight: 322.792 g/mol	logS: -2.85213	SlogP: 2.5795	Reactive groups: 0

Topological Properties
Globularity: 0.172459	Sterimol/B1: 2.51366	Sterimol/B2: 3.70798	Sterimol/B3: 3.78297
Sterimol/B4: 6.38109	Sterimol/L: 15.2717

Surface and Volume Properties
Accessible surface: 494.187	Positive charged surface: 279.178	Negative charged surface: 215.009	Volume: 287.625
Hydrophobic surface: 383.797	Hydrophilic surface: 110.39

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.