MMsINC Database Search


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MMsINC code: MMs01522129

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₃

SMILES:

Clc1ccc(cc1)CNC(=O)CN1C(=O)C2C(CCCC2)C1=O

InChI:

InChI=1/C17H19ClN2O3/c18-12-7-5-11(6-8-12)9-19-15(21)10-20-16(22)13-3-1-2-4-14(13)17(20)23/h5-8,13-14H,1-4,9-10H2,(H,19,21)/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4974 kcal/mol

Physical Properties
Molecular Weight: 334.803 g/mol	logS: -3.96381	SlogP: 2.3978	Reactive groups: 0

Topological Properties
Globularity: 0.0383637	Sterimol/B1: 2.79254	Sterimol/B2: 2.85569	Sterimol/B3: 3.80029
Sterimol/B4: 5.1806	Sterimol/L: 19.0826

Surface and Volume Properties
Accessible surface: 581.761	Positive charged surface: 341.771	Negative charged surface: 239.991	Volume: 305.75
Hydrophobic surface: 458.582	Hydrophilic surface: 123.179

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.