MMsINC Database Search


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MMsINC code: MMs01337424

Type: Neutral
Formula: C₁₉H₂₀ClNO₃

SMILES:

Clc1ccc(cc1)CC(OCC(=O)Nc1ccccc1C(C)C)=O

InChI:

InChI=1/C19H20ClNO3/c1-13(2)16-5-3-4-6-17(16)21-18(22)12-24-19(23)11-14-7-9-15(20)10-8-14/h3-10,13H,11-12H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4873 kcal/mol

Physical Properties
Molecular Weight: 345.826 g/mol	logS: -5.74971	SlogP: 4.18777	Reactive groups: 1

Topological Properties
Globularity: 0.0433861	Sterimol/B1: 2.39647	Sterimol/B2: 2.69189	Sterimol/B3: 4.97618
Sterimol/B4: 7.31205	Sterimol/L: 19.1592

Surface and Volume Properties
Accessible surface: 632.486	Positive charged surface: 356.415	Negative charged surface: 276.071	Volume: 327.625
Hydrophobic surface: 522.815	Hydrophilic surface: 109.671

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.