MMsINC Database Search


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MMsINC code: MMs02836618

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₄

SMILES:

ClC1=C(Nc2cc(ccc2C)C)C(=O)N(C1=O)c1cc(ccc1)C(OCCC)=O

InChI:

InChI=1/C22H21ClN2O4/c1-4-10-29-22(28)15-6-5-7-16(12-15)25-20(26)18(23)19(21(25)27)24-17-11-13(2)8-9-14(17)3/h5-9,11-12,24H,4,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.588 kcal/mol

Physical Properties
Molecular Weight: 412.873 g/mol	logS: -6.55523	SlogP: 4.41484	Reactive groups: 1

Topological Properties
Globularity: 0.0398346	Sterimol/B1: 3.47292	Sterimol/B2: 4.65504	Sterimol/B3: 5.30086
Sterimol/B4: 5.73777	Sterimol/L: 21.0031

Surface and Volume Properties
Accessible surface: 699.358	Positive charged surface: 388.099	Negative charged surface: 311.259	Volume: 377.25
Hydrophobic surface: 573.376	Hydrophilic surface: 125.982

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

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.