MMsINC Database Search


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MMsINC code: MMs01549090

Type: Neutral
Formula: C₁₉H₂₀ClNO₄

SMILES:

Clc1cc(C(OCC(=O)Nc2ccccc2C(C)C)=O)c(OC)cc1

InChI:

InChI=1/C19H20ClNO4/c1-12(2)14-6-4-5-7-16(14)21-18(22)11-25-19(23)15-10-13(20)8-9-17(15)24-3/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)=106.487 kcal/mol

Physical Properties
Molecular Weight: 361.825 g/mol	logS: -5.73862	SlogP: 4.2675	Reactive groups: 0

Topological Properties
Globularity: 0.0268342	Sterimol/B1: 2.4748	Sterimol/B2: 2.98781	Sterimol/B3: 4.69034
Sterimol/B4: 8.03858	Sterimol/L: 16.8041

Surface and Volume Properties
Accessible surface: 636.633	Positive charged surface: 381.367	Negative charged surface: 255.266	Volume: 338.625
Hydrophobic surface: 526.456	Hydrophilic surface: 110.177

Pharmacophoric Properties
Hydrogen bond donors: 1	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.