MMsINC Database Search


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MMsINC code: MMs00453100

Type: Neutral
Formula: C₁₄H₁₉ClN₂O₃

SMILES:

Clc1ccccc1CNC(=O)NC(CC(C)C)C(O)=O

InChI:

InChI=1/C14H19ClN2O3/c1-9(2)7-12(13(18)19)17-14(20)16-8-10-5-3-4-6-11(10)15/h3-6,9,12H,7-8H2,1-2H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.8092 kcal/mol

Physical Properties
Molecular Weight: 298.77 g/mol	logS: -3.66178	SlogP: 2.9049	Reactive groups: 1

Topological Properties
Globularity: 0.0853214	Sterimol/B1: 2.523	Sterimol/B2: 2.53488	Sterimol/B3: 4.71015
Sterimol/B4: 7.40078	Sterimol/L: 15.0728

Surface and Volume Properties
Accessible surface: 544.971	Positive charged surface: 311.611	Negative charged surface: 233.36	Volume: 280.375
Hydrophobic surface: 365.977	Hydrophilic surface: 178.994

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs00453101
AURORAFEINCHEMIE-ZINC02402950