MMsINC Database Search


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MMsINC code: MMs01548951

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₄

SMILES:

Clc1cc(ccc1)C(NC(=O)COC(=O)c1c(noc1C)-c1ccccc1)C

InChI:

InChI=1/C21H19ClN2O4/c1-13(16-9-6-10-17(22)11-16)23-18(25)12-27-21(26)19-14(2)28-24-20(19)15-7-4-3-5-8-15/h3-11,13H,12H2,1-2H3,(H,23,25)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6692 kcal/mol

Physical Properties
Molecular Weight: 398.846 g/mol	logS: -6.1235	SlogP: 4.43312	Reactive groups: 0

Topological Properties
Globularity: 0.057169	Sterimol/B1: 2.29624	Sterimol/B2: 3.46622	Sterimol/B3: 5.36033
Sterimol/B4: 10.2012	Sterimol/L: 18.175

Surface and Volume Properties
Accessible surface: 681.537	Positive charged surface: 327.424	Negative charged surface: 354.112	Volume: 365.875
Hydrophobic surface: 565.632	Hydrophilic surface: 115.905

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

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.