MMsINC Database Search


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MMsINC code: MMs01571045

Type: Neutral
Formula: C₁₉H₂₀ClNO₄

SMILES:

Clc1ccc(cc1)COc1ccccc1C(OCC(=O)NCCC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6079 kcal/mol

Physical Properties
Molecular Weight: 361.825 g/mol	logS: -5.02073	SlogP: 3.8684	Reactive groups: 0

Topological Properties
Globularity: 0.0308766	Sterimol/B1: 3.6169	Sterimol/B2: 3.62042	Sterimol/B3: 6.35077
Sterimol/B4: 7.96073	Sterimol/L: 18.2495

Surface and Volume Properties
Accessible surface: 666.201	Positive charged surface: 395.604	Negative charged surface: 270.597	Volume: 343
Hydrophobic surface: 555.844	Hydrophilic surface: 110.357

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.