MMsINC Database Search


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MMsINC code: MMs01246354

Type: Neutral
Formula: C₁₉H₂₀ClNO₄

SMILES:

Clc1ccc(OCC(OCC(=O)Nc2ccccc2C(C)C)=O)cc1

InChI:

InChI=1/C19H20ClNO4/c1-13(2)16-5-3-4-6-17(16)21-18(22)11-25-19(23)12-24-15-9-7-14(20)8-10-15/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)=99.7392 kcal/mol

Physical Properties
Molecular Weight: 361.825 g/mol	logS: -5.76506	SlogP: 4.0241	Reactive groups: 1

Topological Properties
Globularity: 0.0211722	Sterimol/B1: 2.47243	Sterimol/B2: 2.55941	Sterimol/B3: 4.70963
Sterimol/B4: 7.27944	Sterimol/L: 20.6271

Surface and Volume Properties
Accessible surface: 654.315	Positive charged surface: 362.385	Negative charged surface: 291.93	Volume: 337.875
Hydrophobic surface: 527.341	Hydrophilic surface: 126.974

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.