MMsINC Database Search


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MMsINC code: MMs00696269

Type: Neutral
Formula: C₁₉H₂₀ClNO₄

SMILES:

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

InChI:

InChI=1/C19H20ClNO4/c1-2-24-19(23)16-6-3-4-7-17(16)21-18(22)8-5-13-25-15-11-9-14(20)10-12-15/h3-4,6-7,9-12H,2,5,8,13H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0197 kcal/mol

Physical Properties
Molecular Weight: 361.825 g/mol	logS: -4.95861	SlogP: 4.3144	Reactive groups: 0

Topological Properties
Globularity: 0.0178591	Sterimol/B1: 2.47834	Sterimol/B2: 2.57405	Sterimol/B3: 3.50606
Sterimol/B4: 9.264	Sterimol/L: 20.6488

Surface and Volume Properties
Accessible surface: 662.679	Positive charged surface: 389.076	Negative charged surface: 273.603	Volume: 339
Hydrophobic surface: 570.541	Hydrophilic surface: 92.138

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.