MMsINC Database Search


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MMsINC code: MMs00567704

Type: Neutral
Formula: C₂₁H₂₄ClNO₄

SMILES:

Clc1ccccc1C(NC(=O)COc1ccc(cc1)CC)CC(OCC)=O

InChI:

InChI=1/C21H24ClNO4/c1-3-15-9-11-16(12-10-15)27-14-20(24)23-19(13-21(25)26-4-2)17-7-5-6-8-18(17)22/h5-12,19H,3-4,13-14H2,1-2H3,(H,23,24)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9508 kcal/mol

Physical Properties
Molecular Weight: 389.879 g/mol	logS: -5.71646	SlogP: 4.18737	Reactive groups: 1

Topological Properties
Globularity: 0.0533372	Sterimol/B1: 3.67897	Sterimol/B2: 4.26131	Sterimol/B3: 6.10043
Sterimol/B4: 8.64229	Sterimol/L: 17.7917

Surface and Volume Properties
Accessible surface: 707.527	Positive charged surface: 416.933	Negative charged surface: 290.594	Volume: 373.625
Hydrophobic surface: 589.423	Hydrophilic surface: 118.104

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.