MMsINC Database Search


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MMsINC code: MMs00627100

Type: Neutral
Formula: C₁₉H₂₀ClNO₃

SMILES:

Clc1ccc(cc1)COC(=O)c1cc(NC(=O)C(C)C)c(cc1)C

InChI:

InChI=1/C19H20ClNO3/c1-12(2)18(22)21-17-10-15(7-4-13(17)3)19(23)24-11-14-5-8-16(20)9-6-14/h4-10,12H,11H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0303 kcal/mol

Physical Properties
Molecular Weight: 345.826 g/mol	logS: -5.04226	SlogP: 4.86632	Reactive groups: 0

Topological Properties
Globularity: 0.0451835	Sterimol/B1: 2.31852	Sterimol/B2: 3.39724	Sterimol/B3: 3.91279
Sterimol/B4: 7.95897	Sterimol/L: 19.3709

Surface and Volume Properties
Accessible surface: 634.485	Positive charged surface: 351.668	Negative charged surface: 282.817	Volume: 330.125
Hydrophobic surface: 526.083	Hydrophilic surface: 108.402

Pharmacophoric Properties
Hydrogen bond donors: 1	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.