MMsINC Database Search


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MMsINC code: MMs02836487

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₄

SMILES:

ClC1=C(Nc2cc(ccc2)C(OCCC)=O)C(=O)N(C1=O)c1cccc(C)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.48 kcal/mol

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

Topological Properties
Globularity: 0.0421043	Sterimol/B1: 3.77429	Sterimol/B2: 3.96154	Sterimol/B3: 4.88641
Sterimol/B4: 7.12059	Sterimol/L: 20.1893

Surface and Volume Properties
Accessible surface: 690.806	Positive charged surface: 371.43	Negative charged surface: 319.376	Volume: 380.625
Hydrophobic surface: 554.392	Hydrophilic surface: 136.414

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.