MMsINC Database Search


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MMsINC code: MMs01369914

Type: Neutral
Formula: C₁₄H₁₉ClN₂O₃

SMILES:

Clc1ncc(cc1)C(OCC(=O)N(C(C)C)C(C)C)=O

InChI:

InChI=1/C14H19ClN2O3/c1-9(2)17(10(3)4)13(18)8-20-14(19)11-5-6-12(15)16-7-11/h5-7,9-10H,8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3318 kcal/mol

Physical Properties
Molecular Weight: 298.77 g/mol	logS: -2.92944	SlogP: 2.5372	Reactive groups: 0

Topological Properties
Globularity: 0.0706183	Sterimol/B1: 2.39655	Sterimol/B2: 2.83762	Sterimol/B3: 5.06104
Sterimol/B4: 5.39808	Sterimol/L: 16.4094

Surface and Volume Properties
Accessible surface: 530.553	Positive charged surface: 291.309	Negative charged surface: 239.244	Volume: 278.625
Hydrophobic surface: 368.599	Hydrophilic surface: 161.954

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

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.