MMsINC Database Search


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MMsINC code: MMs02622114

Type: Neutral
Formula: C₂₃H₂₃ClN₂O₄

SMILES:

Clc1ccc(cc1)C1N(CCN2CCOCC2)C(=O)C(=O)C1C(=O)c1ccccc1

InChI:

InChI=1/C23H23ClN2O4/c24-18-8-6-16(7-9-18)20-19(21(27)17-4-2-1-3-5-17)22(28)23(29)26(20)11-10-25-12-14-30-15-13-25/h1-9,19-20H,10-15H2/t19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.333 kcal/mol

Physical Properties
Molecular Weight: 426.9 g/mol	logS: -4.6846	SlogP: 2.7192	Reactive groups: 0

Topological Properties
Globularity: 0.0999733	Sterimol/B1: 3.09816	Sterimol/B2: 3.63382	Sterimol/B3: 5.29138
Sterimol/B4: 9.71214	Sterimol/L: 17.6564

Surface and Volume Properties
Accessible surface: 684.617	Positive charged surface: 393.673	Negative charged surface: 290.944	Volume: 395.625
Hydrophobic surface: 577.161	Hydrophilic surface: 107.456

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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