MMsINC Database Search


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MMsINC code: MMs00744115

Type: Neutral
Formula: C₁₉H₂₀ClNO₄

SMILES:

Clc1cc(ccc1OCC)C(=O)Nc1ccc(cc1)C(OCCC)=O

InChI:

InChI=1/C19H20ClNO4/c1-3-11-25-19(23)13-5-8-15(9-6-13)21-18(22)14-7-10-17(24-4-2)16(20)12-14/h5-10,12H,3-4,11H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7366 kcal/mol

Physical Properties
Molecular Weight: 361.825 g/mol	logS: -5.37746	SlogP: 4.5578	Reactive groups: 0

Topological Properties
Globularity: 0.00967465	Sterimol/B1: 2.47395	Sterimol/B2: 2.82933	Sterimol/B3: 3.03865
Sterimol/B4: 6.16857	Sterimol/L: 22.2938

Surface and Volume Properties
Accessible surface: 660.876	Positive charged surface: 389.838	Negative charged surface: 271.038	Volume: 338.5
Hydrophobic surface: 539.958	Hydrophilic surface: 120.918

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.