MMsINC Database Search


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MMsINC code: MMs01663036

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₄

SMILES:

Clc1ccc(cc1)C(=O)NCCCC(OCc1c(noc1C)C)=O

InChI:

InChI=1/C17H19ClN2O4/c1-11-15(12(2)24-20-11)10-23-16(21)4-3-9-19-17(22)13-5-7-14(18)8-6-13/h5-8H,3-4,9-10H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3562 kcal/mol

Physical Properties
Molecular Weight: 350.802 g/mol	logS: -3.79819	SlogP: 3.46464	Reactive groups: 1

Topological Properties
Globularity: 0.0470442	Sterimol/B1: 2.07952	Sterimol/B2: 4.12349	Sterimol/B3: 4.14056
Sterimol/B4: 7.1627	Sterimol/L: 20.8382

Surface and Volume Properties
Accessible surface: 637.621	Positive charged surface: 339.556	Negative charged surface: 298.065	Volume: 320.25
Hydrophobic surface: 529.106	Hydrophilic surface: 108.515

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.