MMsINC Database Search


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MMsINC code: MMs03124114

Type: Neutral
Formula: C₁₅H₁₉ClN₂O₃

SMILES:

Clc1cc(C(O\C(=C/C(=O)NC(C)(C)C)\C)=O)c(N)cc1

InChI:

InChI=1/C15H19ClN2O3/c1-9(7-13(19)18-15(2,3)4)21-14(20)11-8-10(16)5-6-12(11)17/h5-8H,17H2,1-4H3,(H,18,19)/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3298 kcal/mol

Physical Properties
Molecular Weight: 310.781 g/mol	logS: -3.86318	SlogP: 2.8975	Reactive groups: 0

Topological Properties
Globularity: 0.0648276	Sterimol/B1: 2.20763	Sterimol/B2: 3.89548	Sterimol/B3: 5.73558
Sterimol/B4: 5.82546	Sterimol/L: 16.9795

Surface and Volume Properties
Accessible surface: 564.059	Positive charged surface: 326.541	Negative charged surface: 237.518	Volume: 291.5
Hydrophobic surface: 421.152	Hydrophilic surface: 142.907

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.