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MMsINC code: MMs02622106

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/h1-9,20,28H,10-15H2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.387 kcal/mol

Physical Properties
Molecular Weight: 426.9 g/mol	logS: -4.78626	SlogP: 3.346	Reactive groups: 1

Topological Properties
Globularity: 0.183064	Sterimol/B1: 2.31781	Sterimol/B2: 3.60099	Sterimol/B3: 6.95225
Sterimol/B4: 10.7899	Sterimol/L: 16.5861

Surface and Volume Properties
Accessible surface: 687.148	Positive charged surface: 408.531	Negative charged surface: 278.616	Volume: 393.75
Hydrophobic surface: 568.365	Hydrophilic surface: 118.783

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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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