MMsINC Database Search


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MMsINC code: MMs02621536

Type: Neutral
Formula: C₂₃H₂₂ClFN₂O₄

SMILES:

Clc1ccc(cc1)C(=O)C=1C(N(CCN2CCOCC2)C(=O)C=1O)c1ccc(F)cc1

InChI:

InChI=1/C23H22ClFN2O4/c24-17-5-1-16(2-6-17)21(28)19-20(15-3-7-18(25)8-4-15)27(23(30)22(19)29)10-9-26-11-13-31-14-12-26/h1-8,20,29H,9-14H2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.376 kcal/mol

Physical Properties
Molecular Weight: 444.89 g/mol	logS: -5.08124	SlogP: 3.4851	Reactive groups: 1

Topological Properties
Globularity: 0.172549	Sterimol/B1: 4.25401	Sterimol/B2: 4.86988	Sterimol/B3: 4.94434
Sterimol/B4: 6.93988	Sterimol/L: 17.7248

Surface and Volume Properties
Accessible surface: 671.03	Positive charged surface: 388.989	Negative charged surface: 282.042	Volume: 394.875
Hydrophobic surface: 548.727	Hydrophilic surface: 122.303

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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